Publications
Artigos publicados pelas pesquisadores principais do projeto BioMol (2019-2014)
2019
1. PARK, PETER ; FRANCO, LEANDRO R. ; CHAIMOVICH, HERNAN ; Coutinho, Kaline ; CUCCOVIA, IOLANDA M. ; LIMA, FILIPE S. . Binding and Flip as Initial Steps for BP-100 Antimicrobial Actions. Scientific Reports , v. 9, p. 1-14, 2019.
2. COLHERINHAS, G. ; OLIVEIRA, L.B.A. ; CASTRO, M.A. ; FONSECA, T.L. ; COUTINHO, K. ; CANUTO, S. . On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method. JOURNAL OF MOLECULAR LIQUIDS , v. 294, p. 111611, 2019.
3. SILVA, JOSE LUIS ; UNGER, ISAAK ; MATIAS, TIAGO ARAUJO ; FRANCO, LEANDRO REZENDE ; DAMAS, GIANE ; COSTA, LUCIANO T. ; TOLEDO, KALIL C. F. ; ROCHA, TULIO C. R. ; DE BRITO, ARNALDO NAVES ; SAAK, CLARA-MAGDALENA ; Coutinho, Kaline ; ARAKI, KOITI ; BJÖRNEHOLM, OLLE ; BRENA, BARBARA ; ARAUJO, C. MOYSES . X-ray Photoelectron Fingerprints of High-Valence Ruthenium-Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment. Journal of Physical Chemistry Letters , v. 10, p. 7636-7643, 2019.
4. VALVERDE, DANILLO ; SANCHES DE ARAUJO, ADALBERTO VASCONCELOS ; Canuto, Sylvio ; Borin, Antonio Carlos . Photophysics of Emissive tzC and tzU Pyrimidine Analogues. ChemPhotoChem, v. 3, p. 916-924, 2019.
5. RASMUSSEN, MARTIN K. ; KARDJILOV, NIKOLAY ; Oliveira, Cristiano L. P. ; WATTS, BENJAMIN ; VILLANOVA, JULIE ; BOTOSSO, VIVIANE FONGARO ; SANTANNA, OSVALDO A. ; FANTINI, MARCIA C. A. ; BORDALLO, HELOISA N. . 3D visualisation of hepatitis B vaccine in the oral delivery vehicle SBA-15. Scientific Reports , v. 9, p. 1-8, 2019.
6. GARCIA, P. R. A. F. ; LOZA, K. ; DAUMANN, S. ; GRASMIK, V. ; PAPPERT, K. ; ROSTEK, A. ; HELMLINGER, J. ; PRYMAK, O. ; HEGGEN, M. ; EPPLE, M. ; OLIVEIRA, C. L. P. . Combining Small-Angle X-ray Scattering and X-ray Powder Diffraction to Investigate Size, Shape and Crystallinity of Silver, Gold and Alloyed Silver-Gold Nanoparticles. BRAZILIAN JOURNAL OF PHYSICS , v. 49, p. 183-190, 2019.
7. PAREKH, KINNARI ; ESPINOSA, DANIEL H.G. ; REIS, DENNYS ; DE OLIVEIRA, CRISTIANO L.P. ; WLYSSES, WAGNER ; FIGUEIREDO NETO, ANTÔNIO MARTINS . Morphological metamorphosis of magnetic nanoparticles due to the presence of rare earth atoms in the spinel structure: From spheres to cubes. MATERIALS CHEMISTRY AND PHYSICS , v. 222, p. 217-226, 2019.
8. RAMOS, TAIANE COELHO ; BALARDIN, JOANA BISOL ; SATO, João Ricardo ; Fujita, André. Abnormal Cortico-Cerebellar Functional Connectivity in Autism Spectrum Disorder. FRONTIERS IN SYSTEMS NEUROSCIENCE, v. 12, p. 74, 2019.
9. MACHADO, R. A. C. ; SCHNEIDER, H. ; DEOCESANO-PEREIRA, C. ; LICHTENSTEIN, F. ; ANDRADE, F. ; FUJITA, A ; TROMBETTA-LIMA, M. ; WELLER, M. ; BOWMAN-COLIN, C. ; SOGAYAR, M. C. . CHD7 promotes glioblastoma cell motility and invasiveness through transcriptional modulation of an invasion signature.. Scientific Reports , v. 9, p. 3952, 2019.
10. RACHED, M. R. ; COELHO, V. ; MARIN, M. L. C. ; PINCERATO, K. ; FUJITA, A ; KALIL, J. E. ; ABRAO, M. S. . HLA-G is upregulated in advanced endometriosis. European Journal of Obstetrics & Gynecology and Reproductive Biology , v. 235, p. 36-41, 2019.
11. MARTINS, LARISSA A. ; MALOSSI, CAMILA D. ; GALLETTI, MARIA F. B. DE M. ; RIBEIRO, JOSÉ M. ; Fujita, André ; ESTEVES, ELIANE ; COSTA, FRANCISCO B. ; LABRUNA, MARCELO B. ; DAFFRE, SIRLEI ; FOGAÇA, ANDRÉA C. . The Transcriptome of the Salivary Glands of Amblyomma aureolatum Reveals the Antimicrobial Peptide Microplusin as an Important Factor for the Tick Protection Against Rickettsia rickettsii Infection. Frontiers in Physiology , v. 10, p. 529, 2019.
12. MONTEIRO, A. C. ; MUENZNER, J. ; ANDRADE, F. ; RIUS, F. E. ; OSTALECKI, C. ; GEPPERT, C. ; AGAIMY, A. ; HARTMANN, A. ; FUJITA, A ; SCHNEIDER-STOCK, R. ; JASIULIONIS, M. G. . Gene expression and promoter methylation of angiogenic and lymphangiogenic factors as prognostic markers in melanoma. Molecular Oncology , v. 1, p. 1, 2019.
13. JARDIM, V. C. ; SANTOS, S. S. ; FUJITA, A ; BUCKERIDGE, M. . BioNetStat: A Tool for Biological Networks Differential Analysis. Frontiers in Genetics , v. 10, p. 594, 2019.
14. BANDO ; IAMASHITA ; SILVA ; COSTA ; ABE ; BERTONHA ; GUTH ; Fujita ; MOREIRA-FILHO . Dynamic Gene Network Analysis of Caco-2 Cell Response to Shiga Toxin-Producing Escherichia coli-Associated Hemolytic-Uremic Syndrome. Microorganisms, v. 7, p. 195-217, 2019.
15. DA SILVA, DIEGO J.R. ; Longo, Ricardo L. . The activity coefficient within the solvation thermodynamics formalism: Fundamentals and applications to neutral solutes. JOURNAL OF MOLECULAR LIQUIDS , v. 282, p. 577-586, 2019.
16. SILVA, JOSÉ YAGO R. ; PROENZA, YAICEL G. ; DA LUZ, LEONIS L. ; DE SOUSA ARAÚJO, SILVANY ; FILHO, MANOEL ADRIÃO GOMES ; JUNIOR, SEVERINO ALVES ; SOARES, THEREZA A. ; Longo, Ricardo L. . A thermo-responsive adsorbent-heater-thermometer nanomaterial for controlled drug release: (ZIF-8,EuxTby)@AuNP core-shell. Materials Science & Engineering C-Materials for Biological Applications , v. 102, p. 578-588, 2019.
17. DE SOUZA, KEYLA M.N. ; DE CARVALHO, LUCELMA P. ; DA SILVA, JULIANA A.B. ; Longo, Ricardo L. . On the structures of dinuclear symmetric lanthanide complexes and the selectivity towards heterodinuclear complexes based on molecular modeling. INORGANICA CHIMICA ACTA , v. 494, p. 65-73, 2019.
18. OLIVEIRA, ISADORA A. ; POL-FACHIN, LAÉRCIO ; DE CARVALHO, SEBASTIÃO T. ; Lins, Roberto D. ; Soares, Thereza A. ; MOHANA-BORGES, RONALDO ; NEVES, JORGE L. ; TODESCHINI, ADRIANE R. . Duffy binding-like 1α adhesin from Plasmodium falciparum recognizes ABH histo-blood group saccharide in a type specific manner. CARBOHYDRATE POLYMERS , v. 207, p. 266-275, 2019.
19. COÊLHO, DANILO F. ; FERRAZ, MATHEUS V.F. ; MARQUES, ERNESTO T.A. ; Lins, Roberto D. ; VIANA, ISABELLE F.T. . The influence of biotinylation on the ability of a computer designed protein to detect B-cells producing anti-HIV-1 2F5 antibodies. JOURNAL OF MOLECULAR GRAPHICS & MODELLING , v. n/a, p. 107442, 2019.
20. DURÃES-CARVALHO, RICARDO ; LUDWIG-BEGALL, LOUISA F. ; SALEMI, MARCO ; Lins, Roberto D. ; MARQUES, ERNESTO T.A. . Influence of directional positive Darwinian selection-driven evolution on arboviruses Dengue and Zika virulence and pathogenesis. MOLECULAR PHYLOGENETICS AND EVOLUTION , v. 140, p. 106607, 2019.
21. SANTOS, DENYS EWERTON DA SILVA ; PONTES, FREDERICO ; Lins, Roberto D. ; COUTINHO, KALINE ; Soares, Thereza A. . SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling , v. n/a, p. n/a, 2019.
22. SANTOS, DENYS EWERTON DA SILVA ; LI, DANYANG ; RAMSTEDT, MADELEINE ; GAUTROT, JULIEN E. ; Soares, Thereza A. . Conformational Dynamics and Responsiveness of Weak and Strong Polyelectrolyte Brushes: Atomistic Simulations of PDMAEMA and PMETAC. LANGMUIR , v. 35, p. 5037-5049, 2019.
23. SILVA, JOSÉ YAGO R. ; PROENZA, YAICEL G. ; DA LUZ, LEONIS L. ; DE SOUSA ARAÚJO, SILVANY ; FILHO, MANOEL ADRIÃO GOMES ; JUNIOR, SEVERINO ALVES ; Soares, Thereza A. ; LONGO, RICARDO L. . A thermo-responsive adsorbent-heater-thermometer nanomaterial for controlled drug release: (ZIF-8,EuxTby)@AuNP core-shell. Materials Science & Engineering C-Materials for Biological Applications , v. 102, p. 578-588, 2019.
24. JÚNIOR, JANILSON J. S. ; Soares, Thereza A. ; POL-FACHIN, LAÉRCIO ; MACHADO, DIJANAH C. ; RUSU, VICTOR H. ; AGUIAR, JULIANA P. ; RODRIGUES, CLÁUDIO G. . Alpha-hemolysin nanopore allows discrimination of the microcystins variants. RSC Advances , v. 9, p. 14683-14691, 2019.
25. YAMANAKA, TSUDO ; DE NICOLA, ANTONIO ; MUNAÒ, GIANMARCO ; Soares, Thereza A. ; MILANO, GIUSEPPE . Effect of the ligand?s bulkiness on the shape of functionalized gold nanoparticles in aqueous solutions: A molecular dynamics study. CHEMICAL PHYSICS LETTERS , v. 731, p. 136576-136583, 2019.
26. CAPELETTI, LARISSA BRENTANO ; OLIVEIRA, JESSICA FERNANDA AFFONSO ; LOIOLA, LÍVIA MESQUITA DIAS ; GALDINO, FLÁVIA ELISA ; SILVA SANTOS, DENYS EWERTON ; Soares, Thereza Amélia ; OLIVEIRA FREITAS, RAUL ; CARDOSO, MATEUS BORBA . Gram-Negative Bacteria Targeting Mediated by Carbohydrate-Carbohydrate Interactions Induced by Surface-Modified Nanoparticles. ADVANCED FUNCTIONAL MATERIALS , v. 000, p. 1904216-190427, 2019.
27. SANTOS, DENYS EWERTON DA SILVA ; PONTES, FREDERICO ; LINS, ROBERTO D. ; Coutinho, Kaline ; Soares, Thereza A. . SuAVE: A Tool for Analyzing Curvature-Dependent Properties in Chemical Interfaces. Journal of Chemical Information and Modeling , v. 000, p. 000-000, 2019.
28. Soares, Thereza A. ; WAHAB, HABIBAH A. . Molecular Simulation in Latin America: Coming of Age. Journal of Chemical Information and Modeling , v. 59, p. 3601-3602, 2019.
29. LIMA, MANOELA ; NADER, MANUELA ; SANTOS, DENYS ; Soares, Thereza . Compatibility of GROMOS-Derived Atomic Parameters for Lipopolysaccharide Membranes with the SPC/E Water Model and Alternative Long-Range Electrostatic Treatments Using Single Nonbonded Cutoff and Atom-Based Charge Schemes. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY , v. 30, p. 2219-2230, 2019.
30. MACIEL, LARISSA G. ; OLIVEIRA, ANDREW A. ; ROMÃO, TATIANY P. ; LEAL, LAYLLA L.L. ; GUIDO, RAFAEL V.C. ; SILVA-FILHA, MARIA HELENA N.L. ; DOS ANJOS, JANAÍNA V. ; Soares, Thereza A. . Discovery of 1,2,4-oxadiazole derivatives as a novel class of noncompetitive inhibitors of 3-hydroxykynurenine transaminase (HKT) from Aedes aegypti. BIOORGANIC & MEDICINAL CHEMISTRY , v. 28, p. 115252-115265, 2019.
31. E. D. Suárez ; Lima, F. C. D. A. ; Dias, P. M. ; Constantino, V. R. L. ; Petrilli, Helena M. . Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties. JOURNAL OF MOLECULAR MODELING , v. 25, p. 264-1-264-10, 2019.
32. DARIO, BRUNO SOARES ; FERNANDES NETO, FRANCISCO ; PORTES, MARCELO CECCONI ; BONI FAZZI, RODRIGO ; RODRIGUES DA SILVA, DANIEL ; PETERSON, ERICA J.; FARRELL, NICHOLAS PATRICK ; CASTELLI, SILVIA ; DESIDERI, ALESSANDRO ; PETERSEN, PHILIPPE A.D. ; Petrilli, Helena Maria ; DA COSTA FERREIRA, ANA MARIA . DNA binding, cytotoxic effects and probable targets of an oxindolimine-vanadyl complex as an antitumor agent.. NEW JOURNAL OF CHEMISTRY , v. XXX, p. XXX, 2019.
33. LOPES, A M L ; TEIXEIRA, RICARDO C ; MOREIRA, RICARDO P ; Petrilli, Helena Maria ; ASSALI, L V C ; ARAUJO, JOAO PEDRO . Monitoring LaMnO3 Jahn-Teller distortion via electric-field gradient ab-initio calculations. Electronic Structure, v. 1, p. 045001-1-045001-11, 2019.
2018
1. LACERDA, EVANILDO G. ; SAUER, STEPHAN P. A. ; MIKKELSEN, KURT V. ; Coutinho, Kaline ; Canuto, Sylvio . Theoretical study of the NMR chemical shift of Xe in supercritical condition. JOURNAL OF MOLECULAR MODELING , v. 24, p. 62-7, 2018.
2. CEZAR, HENRIQUE M. ; Canuto, Sylvio ; Coutinho, Kaline . Solvent effect on the syn/anti conformational stability: A comparison between conformational bias Monte Carlo and molecular dynamics methods. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 119, p. e25688-12, 2018.
3. LACERDA, EVANILDO G. ; KAMOUNAH, FADHIL S. ; Coutinho, Kaline ; SAUER, STEPHAN P. A. ; HANSEN, POUL ERIK ; HAMMERICH, OLE . Computational Prediction of 1 H and 13 C NMR Chemical Shifts for Protonated Alkylpyrroles: Electron Correlation and Not Solvation is the Salvation. CHEMPHYSCHEM , v. 20, p. 78-91, 2018.
4. Chaudhuri, Puspitapallab ; Canuto, Sylvio ; Provasi, Patricio F. . NMR spin-spin coupling constants in hydrogen-bonded glycine clusters. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY , v. 118, p. e25608, 2018.
5. Bistafa, Carlos ; KITAMURA, YUKICHI ; NAGAOKA, MASATAKA ; Canuto, Sylvio . Microscopic Origin of Different Hydration Patterns of para -Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient Method. JOURNAL OF PHYSICAL CHEMISTRY B , v. 122, p. 9202-9209, 2018.
6. ABEGÃO, LUIS M.G. ; FONSECA, RUBEN D. ; RAMOS, TÁRCIUS N. ; MAHUTEAU-BETZER, FLORENCE ; PIGUEL, SANDRINE ; JOATAN R., JOSÉ ; MENDONÇA, CLEBER R. ; Canuto, Sylvio ; Silva, Daniel L. ; DE BONI, Leonardo . Oxazole Dyes with Potential for Photoluminescence Bioprobes: A Two-Photon Absorption Study. Journal of Physical Chemistry C , v. 122, p. 10526, 2018.
7. ESPINOSA, D. H. G. ; OLIVEIRA, C. L. P. ; Figueiredo Neto, A. M. . Influence of an external magnetic field in the two-photon absorption coefficient of magnetite nanoparticles in colloids and thin films. JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS , v. 35, p. 346, 2018.
8. YUKUYAMA, MEGUMI NISHITANI ; FILHO, PEDRO LEONIDAS OSELIERO ; KATO, EDNA TOMIKO MYIAKE ; LOBËNBERG, RAIMAR ; de Oliveira, Cristiano Luis Pinto ; DE ARAUJO, GABRIEL LIMA BARROS ; BOU-CHACRA, NADIA ARACI . High internal vegetable oil nanoemulsion: D-phase emulsification as a unique low energy process. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS , v. 554, p. 296-305, 2018.
9. CHAVES, MATHEUS ANDRADE ; OSELIERO FILHO, PEDRO LEONIDAS ; JANGE, CAMILA GARCIA ; SINIGAGLIA-COIMBRA, RITA ; Oliveira, Cristiano Luis Pinto ; PINHO, SAMANTHA CRISTINA . Structural characterization of multilamellar liposomes coencapsulating curcumin and vitamin D 3. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS , v. 549, p. 112-121, 2018.
10. PELIN, JULIANE N. B. D. ; GATTO, EMANUELA ; VENANZI, MARIANO ; CAVALIERI, FRANCESCA ; Oliveira, Cristiano L. P. ; MARTINHO, HERCULANO ; SILVA, EMERSON R. ; AGUILAR, ANDREA M. ; SOUZA, JULIANA S. ; ALVES, WENDEL A. . Hybrid Conjugates Formed between Gold Nanoparticles and an Amyloidogenic Diphenylalanine-Cysteine Peptide. ChemistrySelect , v. 3, p. 6756-6765, 2018.
11. SUN, YANG ; ZHANG, JUNTAO ; WANG, HAIBO ; WANG, TINGTING ; CHENG, HUA ; YU, BO; Oliveira, Cristiano L.P. . Sulfate dodecyl sodium-induced stability of a model intrinsically disordered protein, bovine casein. FOOD HYDROCOLLOIDS , v. 82, p. 19-28, 2018.
12. CONTESSOTTO, MIRIAM G.G. ; ROSSELLI-MURAI, LUCIANA K. ; GARCIA, MARIA CRISTINA C. ; Oliveira, Cristiano L.P. ; TORRIANI, IRIS L. ; LOPES-CENDES, ISCIA ; MURAI, MARCELO J. . The Machado-Joseph disease-associated expanded form of ataxin-3: Overexpression, purification, and preliminary biophysical and structural characterization. PROTEIN EXPRESSION AND PURIFICATION , v. 152, p. 40-45, 2018.
13. WEBLER, G.D. ; RODRIGUES, W.C. ; SILVA, A.E.S. ; SILVA, A.O.S. ; FONSECA, E.J.S. ; DEGENHARDT, M.F.S. ; Oliveira, C.L.P. ; OTUBO, L. ; BARROS FILHO, D.A. . Use of micrometric latex beads to improve the porosity of hydroxyapatite obtained by chemical coprecipitation method. APPLIED SURFACE SCIENCE , v. 436, p. 141-151, 2018.
14. MARIANO-NETO, FRANCISCO ; CIDES DA SILVA, LUÍS C. ; Oliveira, Cristiano L. P. ; FANTINI, MÁRCIA C. A. . Vacuum Calcination Behavior of SBA-15 Ordered Mesoporous Silica. BRAZILIAN JOURNAL OF PHYSICS , v. 48, p. 442-450, 2018.
15. ROSTEK, ALEXANDER ; BREISCH, MARINA ; LOZA, KATERYNA ; GARCIA, PAULO R. A. F. ; Oliveira, Cristiano L. P. ; PRYMAK, OLEG ; HEGGEN, MARC ; KÖLLER, MANFRED ; SENGSTOCK, CHRISTINA ; EPPLE, MATTHIAS . Wet-Chemical Synthesis of Pd-Au Core-Shell Nanoparticles (8-nm): From Nanostructure to Biological Properties. ChemistrySelect , v. 3, p. 4994-5001, 2018.
16. GUZMAN, G. E. C. ; VIDAL, M. C. ; SATO, J. R. ; FUJITA, A . Identification of alterations associated with age in the clustering structure of functional brain networks. PLoS One , v. 13, p. e0195906, 2018.
17. NARDELLI, TARLLIZA ROMANNA ; VANZELA, EMERIELLE CRISTINA ; BENEDICTO, KELI CRISTINA ; BROZZI, FLORA ; Fujita, André ; CARDOZO, ALESSANDRA K. ; EIZIRIK, DÉCIO ; BOSCHERO, ANTONIO CARLOS ; ORTIS, FERNANDA . Prolactin protects against cytokine-induced beta cell death by NFkB and JNK inhibition. JOURNAL OF MOLECULAR ENDOCRINOLOGY , v. 61, p. JME-16-0257-36, 2018.
18. LOBBA, A. R. M. ; CARREIRA, A. C. O. ; CERQUEIRA, O. L. D. ; FUJITA, A ; DEOCESANO-PEREIRA, C. ; OSORIO, C. A. B. ; SOARES, F. A. ; RAMESHWAR, P. ; SOGAYAR, M. C. . High CD90 (THY-1) expression positively correlates with cell transformation and worse prognosis in basal-like breast cancer tumors. PLoS One , v. 13, p. e0199254, 2018.
19. Sato, Joao Ricardo ; VIDAL, MACIEL ; DE SIQUEIRA SANTOS, SUZANA ; MASSIRER, Katlin Brauer ; Fujita, Andre . Complex network measures in Autism Spectrum Disorders. IEEE-ACM Transactions on Computational Biology and Bioinformatics , v. 15, p. 1-1, 2018.
20. DE'SOUZA, THIAGO M. ; BIEBER, LOTHAR W. ; Longo, Ricardo L. ; MALVESTITI, I. . Microwave-Assisted Synthesis of -Substituted-2,5-dihydro-1 -pyrroles and -Substituted-1 -pyrroles in Water. ChemistrySelect , v. 3, p. 34-39, 2018.
21. POLÊTO, MARCELO D. ; Rusu, Victor H. ; GRISCI, BRUNO I. ; DORN, MARCIO ; Lins, Roberto D. ; Verli, Hugo . Aromatic Rings Commonly Used in Medicinal Chemistry: Force Fields Comparison and Interactions With Water Toward the Design of New Chemical Entities. Frontiers in Pharmacology , v. 9, p. 935, 2018.
22. LÓPEZ-CAMACHO, CÉSAR ; ABBINK, PETER ; LAROCCA, RAFAEL A. ; DEJNIRATTISAI, WANWISA ; BOYD, MICHAEL ; BADAMCHI-ZADEH, ALEX ; WALLACE, ZOË R. ; DOIG, JENNIFER ; VELAZQUEZ, RICARDO SANCHEZ ; NETO, ROBERTO DIAS LINS ; COELHO, DANILO F. ; KIM, YOUNG CHAN ; DONALD, CLAIRE L. ; OWSIANKA, ANIA ; DE LORENZO, GIUDITTA ; KOHL, ALAIN ; GILBERT, SARAH C. ; DORRELL, LUCY ; MONGKOLSAPAYA, JUTHATHIP ; PATEL, ARVIND H. ; SCREATON, GAVIN R. ; BAROUCH, DAN H. ; HILL, ADRIAN V. S. ; REYES-SANDOVAL, ARTURO. Rational Zika vaccine design via the modulation of antigen membrane anchors in chimpanzee adenoviral vectors. Nature Communications , v. 9, p. 2441, 2018.
23. OLIVEIRA, ISADORA A. ; POL-FACHIN, LAÉRCIO ; DE CARVALHO, SEBASTIÃO T. ; LINS, ROBERTO D. ; Soares, Thereza A. ; MOHANA-BORGES, RONALDO ; NEVES, JORGE L. ; TODESCHINI, ADRIANE R. . Duffy binding-like 1α adhesin from Plasmodium falciparum recognizes ABH histo-blood group saccharide in a type specific manner. CARBOHYDRATE POLYMERS , v. 207, p. 266-275, 2018.
24. LORENZÓN, ESTEBAN N. ; NOBRE, THATYANE M. ; CASELI, LUCIANO ; CILLI, EDUARDO M. ; DA HORA, GABRIEL C.A. ; Soares, Thereza A. ; OLIVEIRA, OSVALDO N. . The -pre-assembled state- of magainin 2 lysine-linked dimer determines its enhanced antimicrobial activity. COLLOIDS AND SURFACES B-BIOINTERFACES , v. 167, p. 432-440, 2018.
25. PAULA, MARCOS ; BARROS, AMANDA ; WANDERLEY, KALINE ; DE SÁ, GILBERTO ; EBERLIN, MARCOS ; Soares, Thereza ; ALVES JR., SEVERINO . Metal Organic Frameworks for Selective Degradation of Amoxicillin in Biomedical Wastes. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY , v. 29, p. 2127-2136, 2018.
26. CASTELLI, SILVIA ; Gonçalves, Marcos Brown ; KATKAR, PRAFULLA ; STUCHI, GABRIELA CRISTINA ; COUTO, RICARDO ALEXANDRE ALVES ; Petrilli, Helena Maria ; DA COSTA FERREIRA, ANA MARIA . Comparative studies of oxindolimine-metal complexes as inhibitors of human DNA topoisomerase IB. JOURNAL OF INORGANIC BIOCHEMISTRY , v. 186, p. 85-94, 2018
27. FERREIRA, P. P. ; SANTOS, F. B. ; MACHADO, A. J. S. ; Petrilli, H. M. ; Eleno, L. T. F. . Insights into the unconventional superconductivity in HfV 2 Ga 4 and ScV 2 Ga &. PHYSICAL REVIEW B , v. 98, p. 045126-1-045126-7, 2018.
2017
1. OROZCO-GONZALEZ, YOELVIS ; MANATHUNGA, MADUSHANKA ; MARÍN, MARÍA DEL CARMEN ; AGATHANGELOU, DAMIANOS ; JUNG, KWANG-HWAN ; MELACCIO, FEDERICO ; FERRÉ, NICOLAS ; HAACKE, STEFAN ; Coutinho, Kaline ; Canuto, Sylvio ; OLIVUCCI, MASSIMO . An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems. Journal of Chemical Theory and Computation , v. 13, p. 6391-6404, 2017.
2. DA CUNHA, ANTONIO R. ; DUARTE, EVANDRO L. ; Stassen, Hubert ; LAMY, M. TERESA ; Coutinho, Kaline . Experimental and theoretical studies of emodin interacting with a lipid bilayer of DMPC. BIOPHYSICAL REVIEWS, v. 9, p. 729-745, 2017.
3. RAMOS, TÁRCIUS N. ; Canuto, Sylvio . A theoretical study of the low-lying excited states and the photophysics of dimethoxy curcumin in cyclohexane and acetonitrile. THEORETICAL CHEMISTRY ACCOUNTS , v. 136, p. 78, 2017.
4. VALVERDE, DANILLO ; VASCONCELOS SANCHES DE ARAUJO, ADALBERTO ; CARLOS BORIN, ANTONIO ; Canuto, Sylvio . Electronic structure and absorption spectra of fluorescent nucleoside analogues. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 19, p. 29354-29363, 2017.
5. SUN, YANG ; OSELIERO FILHO, PEDRO L. ; Oliveira, Cristiano L.P. . α-Lactalbumin and sodium dodecyl sulfate aggregates: Denaturation, complex formation and time stability. Food Hydrocolloids , v. 62, p. 10-20, 2017.
6. KOGIKOSKI, SERGIO ; LIBERATO, MICHELLE S. ; FACTORI, IRINA M. ; DA SILVA, EMERSON R. ; Oliveira, Cristiano L. P. ; ANDO, RÔMULO A. ; ALVES, WENDEL A. . Polycaprolactone-Polyaniline Blend: Effects of the Addition of Cysteine on the Structural and Molecular Properties. Journal of Physical Chemistry. C , v. 121, p. 863-877, 2017.
7. FERNANDES, CARLOS A. H. ; PAZIN, WALLANCE M. ; DREYER, THIAGO R. ; Bicev, Renata N. ; CAVALCANTE, WALTER L. G. ; FORTES-DIAS, CONSUELO L. ; ITO, AMANDO S. ; Oliveira, Cristiano L. P. ; FERNANDEZ, ROBERTO MORATO ; FONTES, MARCOS R. M. . Biophysical studies suggest a new structural arrangement of crotoxin and provide insights into its toxic mechanism. Scientific Reports , v. 7, p. 43885, 2017.
8. ALVES, CASSIO ; PEDERSEN, Jan Skov ; Oliveira, Cristiano L. P. . Calculation of two-dimensional scattering patterns for oriented systems. JOURNAL OF APPLIED CRYSTALLOGRAPHY , v. 50, p. 840-850, 2017.
9. PEREZ, ALINE SANCHES ; Oliveira, Cristiano Luis Pinto . Thermal-Induced Denaturation and Aggregation Behavior of Lysozyme and Bovine Serum Albumin: a Thermodynamic and Structural Study. BRAZILIAN JOURNAL OF PHYSICS , v. 47, p. 524-531, 2017.
10. ZHANG, JUNTAO ; SUN, YANG ; ZHAO, YAN ; WEI, BENMEI ; XU, CHENGZHI ; HE, LANG ; Oliveira, Cristiano L. P. ; WANG, HAIBO . Centrifugation-induced fibrous orientation in fish-sourced collagen matrices. Soft Matter , v. 13, p. 9220-9228, 2017.
11. VIDAL, MACIEL C. ; Sato, João R. ; BALARDIN, JOANA B. ; TAKAHASHI, DANIEL Y. ; Fujita, André . ANOCVA in R: A Software to Compare Clusters between Groups and Its Application to the Study of Autism Spectrum Disorder. Frontiers in Neuroscience , v. 11, p. 1, 2017.
12. 13.Fujita, André; VIDAL, MACIEL C. ; TAKAHASHI, DANIEL Y. . A Statistical Method to Distinguish Functional Brain Networks. Frontiers in Neuroscience , v. 11, p. 1, 2017.
13. RIBEIRO, A. H. ; LOTUFO, P. ; FUJITA, A ; GOULART, A. ; CHOR, D. ; MILL, J. G. ; BENSENOR, I. ; SANTOS, I. S. . Association Between Short-Term Systolic Blood Pressure Variability and Carotid Intima-Media Thickness in ELSA-Brasil Baseline. AMERICAN JOURNAL OF HYPERTENSION , v. 1, p. 1, 2017.
14. MARTINS, L. A. ; GALLETII, M. F. B. M. ; RIBEIRO, J. M. ; FUJITA, A ; COSTA, F. B. ; BRUNA, M. B. ; DAFFRE, S. ; FOGACA, A. C. . The Distinct Transcriptional Response of the Midgut of Amblyomma sculptum and Amblyomma aureolatum Ticks to Rickettsia rickettsii Correlates to Their Differences in Susceptibility to Infection. Frontiers in Cellular and Infection Microbiology , v. 7, p. 129, 2017.
15. ESTEVES, E. ; MARUYAMA, S. R. ; SAKUMA, R. ; FUJITA, A ; MARTINS, L. A. ; RIGHI, A. A. ; COSTA, F. B. ; PALMISANO, G. ; LABRUNA, M. B. ; SA-NUNES, A. ; RIBEIRO, J. M. ; FOGACA, A. C. . Analysis of the Salivary Gland Transcriptome of Unfed and Partially Fed Amblyomma sculptum Ticks and Descriptive Proteome of the Saliva. Frontiers in Cellular and Infection Microbiology , v. 7, p. 476, 2017.
16. BANDO, S. Y. ; IAMASHITA, P. ; GUTH, B. E. ; SANTOS, L. F. ; FUJITA, A ; ABE, C. M. ; FERREIRA, L. R. ; MOREIRA-FILHO, C. A. . A hemolytic-uremic syndrome-associated strain O113:H21 Shiga toxin-producing Escherichia coli specifically expresses a transcriptional module containing dicA and is related to gene network dysregulation in Caco-2 cells. PLoS One , v. 12, p. e0189613, 2017.
17. DE OLIVEIRA, PAULO MCMILLER C. ; SILVA, JULIANA A. B. ; Longo, Ricardo L. . Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes. Journal of Molecular Modeling (Print) , v. 23, p. 56, 2017.
18. DOS SANTOS, MARCUS V. P. ; PROENZA, YAICEL G. ; MAHMOOD, AYYAZ ; Longo, Ricardo L. PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes at high theoretical levels and evaluate Raman intensities. Journal of Raman Spectroscopy , v. 48, p. 327-335, 2017.
19. AGUIAR, EDUARDO C. ; Longo, Ricardo L. ; da Silva, João Bosco P. . Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2. Journal of Molecular Modeling (Print) , v. 23, p. 144, 2017.
20. DE CARVALHO, LUCELMA P. ; SILVA, KAYO F. ; DOS SANTOS, LEONARDO L. ; DOS SANTOS, MARCUS V.P. ; DA SILVA, JULIANA A.B. ; Longo, Ricardo L. . Chemoselective oxidation of unsaturated organosulfur, selenium and phosphorus compounds by molybdenum oxodiperoxo complexes: A computational investigation. INORGANICA CHIMICA ACTA , v. 467, p. 351-357, 2017.
21. CASILLAS-ITUARTE, NADIA N. ; CRUZ, CARLOS H.B. ; Lins, Roberto D. ; DIBARTOLA, ALEX C. ; HOWARD, JESSICA ; LIANG, XIAOWEN ; H&OUML&OUMLK, MAGNUS ; VIANA, ISABELLE F.T. ; SIERRA-HERN&AACUTENDEZ, M. ROXANA ; Lower, Steven K. . Amino acid polymorphisms in the fibronectin-binding repeats of fibronectin-binding protein A affect bond strength and fibronectin conformation. The Journal of Biological Chemistry (Print) , v. June, p. jbc.M117.786012, 2017.
22. FREIRE, MARJORIE C. L. C. ; POL-FACHIN, LAÉRCIO ; COÊLHO, DANILO F. ; Viana, Isabelle F. T. ; MAGALHÃES, TEREZA ; CORDEIRO, MARLI T. ; FISCHER, NICO ; LOEFFLER, FELIX F. ; JAENISCH, THOMAS ; FRANCA, RAFAEL F. ; Marques, Ernesto T. A. ; Lins, Roberto D. . Mapping Putative B-Cell Zika Virus NS1 Epitopes Provides Molecular Basis for Anti-NS1 Antibody Discrimination between Zika and Dengue Viruses. ACS Omega, v. 2, p. 3913-3920, 2017.
23. SEO, SUNGBAEK ; LEE, DONG WOOG ; AHN, JIN SOO ; CUNHA, KEILA ; FILIPPIDI, EMMANOUELA ; JU, SUNG WON ; SHIN, EESEUL ; KIM, BYEONG-SU ; LEVINE, ZACHARY A. ; Lins, Roberto D. ; ISRAELACHVILI, JACOB N. ; WAITE, J. HERBERT ; VALENTINE, MEGAN T. ; SHEA, JOAN EMMA ; AHN, B. KOLLBE . Significant Performance Enhancement of Polymer Resins by Bioinspired Dynamic Bonding. ADVANCED MATERIALS , v. 00, p. 1703026, 2017.
24. SANTOS, DENYS E. S. ; POL-FACHIN, LAÉRCIO ; Lins, Roberto D. ; Soares, Thereza A. . Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes. Journal of Chemical Information and Modeling , v. 57, p. 2181-2193, 2017.
25. TAYLOR, ERIC S. ; Pol-Fachin, Laercio ; Lins, Roberto D. ; Lower, Steven K. . Conformational stability of the epidermal growth factor (EGF) receptor as influenced by glycosylation, dimerization and EGF hormone binding. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS , v. 85, p. 561-570, 2017.
26. SILVA, L. N. ; DA HORA, G. C. A. ; Soares, T. A. ; BOJER, M. S. ; INGMER, H. ; MACEDO, A. J. ; TRENTIN, D. S. . Myricetin protects Galleria mellonella against Staphylococcus aureus infection and inhibits multiple virulence factors. Scientific Reports , v. 7, p. 1-16, 2017.
27. DA SILVA, JOSÉ ; DIAS, ROBERTA ; DA HORA, GABRIEL ; Soares, Thereza ; MENEGHETTI, MARIO . Molecular Dynamics Simulations of Cetyltrimethylammonium Bromide (CTAB) Micelles and their Interactions with a Gold Surface in Aqueous Solution. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY , v. 000, p. 1-9, 2017.
28. Soares, Thereza A. ; VANNI, STEFANO ; MILANO, GIUSEPPE ; CASCELLA, MICHELE . Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes. Journal of Physical Chemistry Letters , v. 8, p. 3586-3594, 2017.
29. SANTOS, DENYS E. S. ; POL-FACHIN, LAÉRCIO ; LINS, ROBERTO D. ; Soares, Thereza A. . Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement and Increasing Membrane Curvature in Susceptible but Not in Resistant Lipopolysaccharide Chemotypes. Journal of Chemical Information and Modeling , v. 57, p. 2181-2193, 2017.
30. BOZKURT, ESRA ; Soares, Thereza A. ; ROTHLISBERGER, URSULA . Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A theoretical Perspective. Journal of Chemical Theory and Computation , v. 13, p. 6382-6390, 2017.
31. Cunha, Vanessa R. R. ; LIMA, FILIPE C. D. A. ; SAKAI, VANESSA Y. ; VÉRAS, LEIZ M. C. ; LEITE, JOSÉ R. S. A. ; Petrilli, Helena M. ; Constantino, Vera R. L. . LAPONITE®-pilocarpine hybrid material: experimental and theoretical evaluation of pilocarpine conformation. RSC Advances , v. 7, p. 27290-27298, 2017.
32. GIL REBAZA, A. V. ; FERNÁNDEZ, VICTORIA I. ; ELENO, LUIZ T. F. ; ERRICO, L. ; SCHÖN, CLÁUDIO G. ; Petrilli, Helena M. . Influence of the Exchange-Correlation Functional on the Energy of Formation and Magnetic Behavior of Binary D03 Intermetallic Compounds FeM3 (M = Ti, Zr, Hf). JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION , v. 38, p. 231-237, 2017.
33. AMORIM, ADRIANY G. N. ; SOUZA, JESSICA M. T. ; SANTOS, RAIMUNDA C. ; GULLÓN, BEATRIZ ; OLIVEIRA, ANA ; SANTOS, LUIZ F. A. ; VIRGINO, ADAMOR L. E. ; MAFUD, ANA C. ; Petrilli, Helena M. ; MASCARENHAS, YVONNE P. ; DELERUE-MATOS, CRISTINA ; PINTADO, MANUELA E. ; LEITE, JOSÉ R. S. A . HPLC-DAD, ESI - MS/MS and NMR of Lycopene isolated from P. guajava L. and its Biotechnological applications. EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY , v. xx, p. 1700330, 2017.
34. MIRANDA, I.P. ; IGARASHI, R.N. ; KLAUTAU, A.B. ; PETRILLI, H.M. . Dimensionality effects on magnetic properties of Fe x Co 1 - . JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS , v. 441, p. 222-229, 2017.
2016
1. Cabral, Benedito J. Costa ; Coutinho, Kaline ; Canuto, Sylvio . A First-Principles Approach to the Dynamics and Electronic Properties of -Nitroaniline in Water. The Journal of Physical Chemistry. A , v. 120, p. 3878-3887, 2016.
2. MANZONI, VINICIUS ; Coutinho, Kaline ; Canuto, Sylvio . An insightful approach for understanding solvatochromic reversal. Chemical Physics Letters (Print) , v. 655, p. 30-34, 2016.
3. CORNETTA, LUCAS M. ; Coutinho, Kaline ; Canuto, Sylvio ; VARELLA, MÁRCIO T. DO N. . Free energy barrier for dissociation of the guanosine monophosphate anion in water. The European Physical Journal. D, Atomic, Molecular and Optical Physics (Print) , v. 70, p. 176, 2016.
4. ASSIS OLIVEIRA, LEONARDO BRUNO ; L. FONSECA, TERTIUS ; Costa Cabral, Benedito J. ; Coutinho, Kaline ; Canuto, Sylvio . Hydration effects on the electronic properties of eumelanin building blocks. The Journal of Chemical Physics , v. 145, p. 084501, 2016.
5. DA HORA, G. C. A. ; ARCHILHA, N. L. ; LOPES, J. L. S. ; MÜLLER, D. M. ; COUTINHO, K. ; ITRI, R. ; SOARES, T. A. . Membrane negative curvature induced by a hybrid peptide from pediocin PA-1 and plantaricin 149 as revealed by atomistic molecular dynamics simulations. Soft Matter (Print) , v. 12, p. 8884-8898, 2016.
6. Modesto-Costa, Lucas ; MUKHERJEE, PRASANTA KUMAR ; Canuto, Sylvio . A CASPT2 study of the spectral shift of the resonance emission lines of Rb and Cs embedded in liquid He. Chemical Physics Letters (Print) , v. 655-656, p. 91-95, 2016.
7. OROZCO-GONZALEZ, YOELVIS ; TARAKESHWAR, PILARISETTY ; Canuto, Sylvio ; MUJICA, VLADIMIRO . Solvent Effects on the Dynamic Polarizability and Raman Response of Molecule-Metal Oxide Hybrid Clusters. ChemPhysChem (Print) , v. 17, p. 2590-2595, 2016.
8. Bistafa, Carlos ; Modesto-Costa, Lucas ; Canuto, Sylvio . A complete basis set study of the lowest n-π* and π-π* electronic transitions of acrolein in explicit water environment. THEORETICAL CHEMISTRY ACCOUNTS , v. 135, p. 129, 2016.
9. ALVES, CASSIO ; IACOVELLI, FEDERICO ; Falconi, Mattia ; CARDAMONE, FRANCESCA ; MOROZZO DELLA ROCCA, BLASCO ; DE OLIVEIRA, CRISTIANO L. P. ; Desideri, Alessandro . A Simple and Fast Semiautomatic Procedure for the Atomistic Modeling of Complex DNA Polyhedra. Journal of Chemical Information and Modeling , v. 56, p. 941-949, 2016.
10. LEITE RUBIM, R. ; GERBELLI, B. B. ; BOUGIS, K. ; PINTO DE OLIVEIRA, C. L. ; Navailles, L. ; Nallet, F. ; Andreoli de Oliveira, E. . Water activity in lamellar stacks of lipid bilayers: -Hydration forces- revisited. The European Physical Journal. E, Soft Matter (Print) , v. 39, p. 1-11, 2016.
11. FERNANDES, SUSETE N. ; ALMEIDA, PEDRO L. ; MONGE, NUNO ; AGUIRRE, LUIS E. ; REIS, DENNYS ; DE OLIVEIRA, CRISTIANO L. P. ; NETO, ANTÓNIO M. F. ; PIERANSKI, PAWEL ; GODINHO, MARIA H. . Mind the Microgap in Iridescent Cellulose Nanocrystal Films. ADVANCED MATERIALS , v. 29, p. 1, 2016.
12. SCARAMUZZI, KARINA ; TANAKA, GABRIELA D. ; NETO, FRANCISCO MARIANO ; GARCIA, PAULO R.A.F. ; GABRILI, JOEL J.M. ; OLIVEIRA, DENISE C.A. ; TAMBOURGI, DENISE V. ; MUSSALEM, JULIANA S. ; PAIXÃO-CAVALCANTE, DANIELLE ; D?AZEREDO ORLANDO, MARCOS T. ; BOTOSSO, VIVIANE F. ; Oliveira, Cristiano L.P. ; FANTINI, MÁRCIA C.A. ; SANT?ANNA, OSVALDO A. . Nanostructured SBA-15 silica: An effective protective vehicle to oral hepatitis B vaccine immunization. Nanomedicine , v. 12, p. 2241-2250, 2016.
13. AVANSI, W. ; OLIVEIRA, C. L. P. ; RIBEIRO, C. ; LEITE, E. R. ; MASTELARO, V. R. . Study of the morphological evolution of vanadium pentoxide nanostructures under hydrothermal conditions. CRYSTENGCOMM , v. 18, p. 7636-7641, 2016.
14. FRISLEV, HENRIETTE S. ; Jessen, Christian M. ; Oliveira, Cristiano L.P. ; PEDERSEN, Jan Skov ; Otzen, Daniel E. . Liprotides made of α-lactalbumin and cis fatty acids form core-shell and multi-layer structures with a common membrane-targeting mechanism. BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS , v. 1864, p. 847-859, 2016.
15. GARCIA, P.R.A.F. ; BICEV, R.N. ; Oliveira, C.L.P. ; SANT’ ; FANTINI, M.C.A. . Protein encapsulation in SBA-15 with expanded pores. MICROPOROUS AND MESOPOROUS MATERIALS , v. 235, p. 59-68, 2016.
16. SATO, J. R. ; BALARDIN, J. ; VIDAL, M. C. ; FUJITA, A . Identification of segregated regions in the functional brain connectome of autistic patients by a combination of fuzzy spectral clustering and entropy analysis. Journal of Psychiatry & Neuroscience , v. 41, p. 124-132, 2016.
17. FONSECA, M. ; RODRIGUES, A. C. ; CEZAR, L. ; FUJITA, A ; SORIANO, F. ; STEINER, A. . Spontaneous hypothermia in human sepsis is a transient, self-limiting and non-terminal response. Journal of Applied Physiology, v. 1, p. 1, 2016.
18. KINKER, GABRIELA SARTI ; THOMAS, ANDREW MALTEZ ; CARVALHO, VINICIUS JARDIM ; LIMA, FELIPE PRATA ; Fujita, André . Deletion and low expression of NFKBIA are associated with poor prognosis in lower-grade glioma patients. Scientific Reports , v. 6, p. 24160, 2016.
19. GALLETTI, MARIA FERNANDA B. M. ; Fujita, André ; ROSA, RAFAEL D. ; MARTINS, LARISSA A. ; SOARES, HERBERT S. ; LABRUNA, MARCELO B. ; DAFFRE, SIRLEI ; FOGAÇA, ANDRÉA C. . Virulence genes of Rickettsia rickettsii are differentially modulated by either temperature upshift or blood-feeding in tick midgut and salivary glands. Parasites & Vectors , v. 9, p. 331, 2016.
20. Fujita, André; TAKAHASHI, DANIEL YASUMASA ; BALARDIN, JOANA BISOL ; VIDAL, MACIEL CALEBE ; SATO, João Ricardo . Correlation between graphs with an application to brain network analysis. Computational Statistics & Data Analysis (Print) , p. 76-92, 2016.
21. OLIVEIRA, CRISTIANE K. ; DE SOUZA, VIVIANE P. ; DA LUZ, LEONIS L. ; DE MENEZES VICENTI, JULIANO R. ; BURROW, ROBERT A. ; SEVERINO ALVES ; Longo, Ricardo L. ; MALVESTITI, Ivani . Synthesis, crystal structure and luminescent properties of lanthanide extended structure with asymmetrical dinuclear units based on 2-(methylthio)benzoic acid. Journal of Luminescence , v. 170, p. 528-537, 2016.
22. Teixeira, Erico S. ; NETO, BENÍCIO B. ; DE OLIVEIRA, PAULO M.C. ; Longo, Ricardo L. . Chemometric analysis of the luminescence quantum yields in lanthanide ion complexes. Journal of Luminescence , v. 170, p. 602-613, 2016.
23. SANTOS, DIEGO PAULA ; Longo, Ricardo L. . Molecular Dynamics Simulations of Specific Anion Adsorption on Sulfobetaine (SB3-14) Micelles. The Journal of Physical Chemistry. B (1997 : Online) , v. 120, p. 2771-2780, 2016.
24. PROENZA, YAICEL G. ; DE'SOUZA, MIGUEL A. F. ; Longo, Ricardo L. . Dynamical Bifurcation in Gas-Phase XH − + CH 3 Y S N 2 Reactions: The Role of Energy Flow and Redistribution in Avoiding the Minimum Energy Path. Chemistry - A European Journal , v. 22, p. 16220-16229, 2016.
25. DE SOUZA, VIVIANE ; OLIVEIRA, CRISTIANE ; DE SOUZA, THIAGO ; MENEZES, PAULO ; ALVES, SEVERINO ; LONGO, RICARDO ; MALVESTITI, Ivani . A Green Approach for Allylations of Aldehydes and Ketones: Combining Allylborate, Mechanochemistry and Lanthanide Catalyst. Molecules (Basel. Online) , v. 21, p. 1539, 2016.
26. MAHMOOD, AYYAZ ; Longo, Ricardo Luiz . Structural and Relative Energy Assessments of DFT Functionals and MP2 Method to Describe the Gas Phase Methylation of Nitronates: [R 1 R 2 CNO 2 ] − + CH 3 I. PCCP. Physical Chemistry Chemical Physics (Print) , v. 18, p. 17062-17070, 2016.
27. PROENZA, YAICEL G. ; SOUZA, MIGUEL A.F.DE ; Longo, Ricardo L. . Mechanism and selectivity of X− + CH3ONO2 (X=NCCH2, CH3C(O)CH2, and PhCH2) multichannel gas phase reactions. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY , v. 418, p. 140-147, 2016.
28. VIANA, I. F. T. ; NASCIMENTO, EDUARDO ; CRAIGO, JODI ; KRIEGER, MARCO ; MAILLIARD, ROBBIE ; Dhalia, Rafael ; LINS, R. D. ; MARQUES, ERNESTO T.A. . De Novo Design and Biophysical Characterization of an Affinity-Enhanced Protein Displaying the Structure of the Broadly Neutralizing HIV-1 2F5 Antibody Epitope. Biophysical Journal (Print) , v. 110, p. 346a, 2016.
29. DAS, SAURABH ; LEE, BYOUNG HOON ; LINSTADT, ROSCOE ; CUNHA, KEILA ; LI, YOULI ; KAUFMAN, YAIR ; LEVINE, ZACHARY A. ; LIPSHUTZ, BRUCE H. ; Lins, Roberto D. ; SHEA, JOAN-EMMA ; HEEGER, ALAN J. ; AHN, KOLLBE . Molecularly smooth self-assembled monolayer for high-mobility polymer field-effect transistors. Nano Letters (Print) , v. 00, p. acs.nanolett.6b03860, 2016.
30. LORENZÓN, E.N. ; RISKE, K.A. ; TROIANO, G.F. ; DA HORA, G.C.A. ; Soares, T.A. ; CILLI, E.M. . Effect of dimerization on the mechanism of action of aurein 1.2. Biochimica et Biophysica Acta. Biomembranes , p. 1129-1138, 2016.
31. CORNISH, ADAM JAMES ; GINOVSKA, BOJANA ; THELEN, ADAM ; DA SILVA, JÚLIO COSME SANTOS ; Soares, Thereza A. ; RAUGEI, SIMONE ; DUPUIS, MICHEL ; SHAW, WENDY J ; HEGG, ERIC L. . Single Amino Acid Modifications Reveal Additional Controls on the Proton Pathway of [FeFe]-Hydrogenase. Biochemistry (Easton) , v. 55, p. 3165-3173, 2016.
32. PONTES, FREDERICO J. S. ; MAIA, RAFAEL T. ; LIMA, MARIA CAROLINA P. ; AYRES, CONSTÂNCIA F. J. ; Soares, Thereza A. . The Role of the Conformational Dynamics of Glutathione S-Transferase Epsilon Class on Insecticide Resistance in. Journal of the Brazilian Chemical Society (Impresso) , v. 27, p. 1602-1615, 2016.
33. DA HORA, GABRIEL A. C. ; ARCHILHA, NATHALY L. ; LOPES, JOSE LUIZ S ; MULLER, DIANA ; Coutinho, Kaline ; ITRI, ROSANGELA ; Soares, Thereza A. . Membrane Curvature Collapse induced by a Hybrid Peptide from Pediocin PA-1 and Plantaricin 149 as revealed by Atomistic Molecular Dynamic Simulations. Soft Matter (Print) , v. 12, p. 8884-8898, 2016.
34. COLAK, BURCU ; DA SILVA, JULIO C. S. ; Soares, Thereza A. ; GAUTROT, JULIEN E. . Impact of the Molecular Environment on Thiol-Ene Coupling For Biofunctionalization and Conjugation. Bioconjugate Chemistry , v. 27, p. acs.bioconjchem.6b00349-2123, 2016.
35. CUNHA, VANESSA R.R. ; GUILHERME, VIVIANE A. ; DE PAULA, ENEIDA ; DE ARAUJO, DANIELE R. ; SILVA, RENAN O. ; MEDEIROS, JAND V.R. ; LEITE, JOSÉ R.S.A. ; PETERSEN, PHILIPPE A.D. ; FOLDVARI, MARIANNA ; Petrilli, Helena M. ; CONSTANTINO, VERA R.L. . Delivery system for mefenamic acid based on the nanocarrier layered double hydroxide: Physicochemical characterization and evaluation of anti-inflammatory and antinociceptive potential. Materials Science & Engineering. C, Biomimetic Materials, Sensors and Systems (Print) , v. 58, p. 629-638, 2016.
36. PORTES, MARCELO CECCONI ; DE MORAES, JOSUÉ ; VÉRAS, LEIZ MARIA COSTA ; LEITE, JOSÉ ROBERTO ; MAFUD, ANA CAROLINA ; MASCARENHAS, YVONNE PRIMERANO ; LUZ, ADAMOR ELEIEL VIRGINO ; DE LIMA, FILIPE CAMARGO DALMATTI ALVES ; DO NASCIMENTO, RAFAEL RODRIGUES ; Petrilli, Helena Maria ; PINTO, PEDRO LUIZ SILVA ; ALTHOFF, GERHARD ; FERREIRA, ANA MARIA DA COSTA . Structural and spectroscopic characterization of epiisopiloturine-metal complexes, and anthelmintic activity vs . S. mansoni. Journal of Coordination Chemistry , v. XX, p. 1-39, 2016.
37. IGARASHI, R N ; MIRANDA, I P ; ELENO, L T F ; Klautau, A B ; PETRILLI, H M . Noncollinear magnetism of Mn nanowires on Fe(1 1 0). Journal of Physics. Condensed Matter (Print) , v. 28, p. 326001, 2016.
38. SCHÖN, CLÁUDIO G. ; GIL REBAZA, ARLES V. ; FERNÁNDEZ, VICTORIA I. ; ELENO, LUIZ T.F. ; GONZALES-ORMEÑO, PABLO G. ; ERRICO, LEONARDO A. ; Petrilli, Helena M. . Magnetism and stability interplay: Correlations in simple BCC-based Fe intermetallic compounds. Journal of Alloys and Compounds , v. 688, p. 337-341, 2016.
39. ROCHA, MICHELE A. ; Petersen, Philippe A. D. ; TEIXEIRA-NETO, ERICO ; Petrilli, Helena M. ; Leroux, Fabrice ; Taviot-Gueho, Christine ; Constantino, Vera R. L. . Layered double hydroxide and sulindac coiled and scrolled nanoassemblies for storage and drug release. RSC Advances , v. 6, p. 16419-16436, 2016.
2015
1. Vequi-Suplicy, Cíntia C. ; Coutinho, Kaline ; LAMY, M. TERESA . New Insights on the Fluorescent Emission Spectra of Prodan and Laurdan. Journal of Fluorescence , v. 25, p. 621-629, 2015.
2. Cabral, Benedito J. Costa ; RIVELINO, ROBERTO ; COUTINHO, K. ; CANUTO, S. . A first principles approach to the electronic properties of liquid and supercritical CO2. The Journal of Chemical Physics , v. 142, p. 024504, 2015.
3. HIDALGO, MARCELO ; COUTINHO, K. ; CANUTO, S. . Behavior of the dielectric constant of Ar near the critical point. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print) , v. 91, p. 032115-032115-6, 2015.
4. Cabral, Benedito J. Costa ; RIVELINO, ROBERTO ; COUTINHO, K. ; CANUTO, S. . Probing Lewis Acid-Base Interactions with Born-Oppenheimer Molecular Dynamics: The Electronic Absorption Spectrum of p -Nitroaniline in Supercritical CO 2. Journal of Physical Chemistry. B , v. 119, p. 8397-8405, 2015.
5. 18.Silva, Daniel L. ; FONSECA, RUBEN D. ; Vivas, Marcelo G. ; ISHOW, E. ; Canuto, Sylvio ; Mendonca, Cleber R. ; DE BONI, Leonardo . Experimental and theoretical investigation of the first-order hyperpolarizability of a class of triarylamine derivatives. The Journal of Chemical Physics , v. 142, p. 064312, 2015.
6. Modesto-Costa, Lucas ; Canuto, Sylvio ; Mukherjee, Prasanta K. . Magnetic dipolar and quadrupolar transitions in two-electron atoms under exponential-cosine-screened Coulomb potential. Physics of Plasmas , v. 22, p. 032902, 2015.
7. VIVAS, MARCELO G ; Silva, Daniel Luiz ; RODRIGUEZ, RUBEN D. F. ; Canuto, Sylvio ; MALINGE, JEREMY ; ISHOW, ELÉNA ; Mendonca, Cleber R. ; DE BONI, Leonardo . Interpreting the First-Order Electronic Hyperpolarizability for a Series of Octupolar Push-Pull Triarylamine Molecules Containing Trifluoromethyl. Journal of Physical Chemistry. C , v. 119, p. 150511135134006-12597, 2015.
8. Modesto-Costa, Lucas ; Mukherjee, Prasanta K. ; Canuto, Sylvio . Theoretical Study of the Spectral Shift of the Absorption Line of Rb and Cs in Liquid Helium. Chemical Physics Letters (Print) , v. 633, p. 256-260, 2015.
9. Modesto-Costa, Lucas ; Canuto, Sylvio ; Mukherjee, Prasanta K. ; FRICKE, BURKHARD . A simple model for a theoretical study of the spectral line shifts of alkali atoms attached to helium nanodroplets. Chemical Physics Letters (Print) , v. 644, p. 142-146, 2015.
10. CARVALHO, JOSÉ M. P. ; TONIAZZO, TAÍSE ; CAVALCANTI, LEIDE P. ; MORAES, IZABEL C. F. ; Oliveira, Cristiano L. P. ; PINHO, SAMANTHA C. . Physico-chemical stability and structural characterization of thickened multilamellar beta-carotene-loaded liposome dispersions produced using a proliposome method. Colloid and Polymer Science (Print) , v. 00, p. 00, 2015.
11. FACETO, BIANCA ; TEIXEIRA-NETO, ERICO ; PASTORE, HELOISE O. ; Oliveira, Cristiano L.P. ; TEIXEIRA-NETO, ANGELA A. . On the formation and accessibility of gold nanoparticles confined in SBA-15 mesoporous molecular sieve. Microporous and Mesoporous Materials (Print) , v. 210, p. 86-93, 2015.
12. GONÇALVES, E. S. ; Cornejo, D. R. ; OLIVEIRA, C. L. P. ; Figueiredo Neto, A. M. ; DEPEYROT, J. ; TOURINHO, F. A. ; AQUINO, R. . Magnetic and structural study of electric double-layered ferrofluid with MnFe 2 O 4 @ γ − Fe&l. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print) , v. 91, p. 1-8, 2015.
13. ANTONEL, P. SOLEDAD ; Oliveira, Cristiano L. P. ; JORGE, GUILLERMO A. ; PEREZ, OSCAR E. ; LEYVA, A. GABRIELA ; NEGRI, R. MARTÍN . Synthesis and characterization of CoFe2O4 magnetic nanotubes, nanorods and nanowires. Formation of magnetic structured elastomers by magnetic field-induced alignment of CoFe2O4 nanorods. Journal of Nanoparticle Research , v. 17, p. 294, 2015.
14. DECANDIO, CARLA C. ; SILVA, EMERSON R. ; Hamley, Ian W. ; Castelletto, Valeria ; LIBERATO, MICHELLE S. ; OLIVEIRA, VANI X. ; Oliveira, Cristiano L. P. ; ALVES, WENDEL A. Self-Assembly of a Designed Alternating Arginine/Phenylalanine Oligopeptide. Langmuir , v. 31, p. 4513-4523, 2015.
15. BOUGIS, K. ; LEITE RUBIM, R. ; ZIANE, N. ; PEYENCET, J. ; BENTALEB, A. ; FÉVRIER, A. ; OLIVEIRA, C. L. P. ; Andreoli de Oliveira, E. ; Navailles, L. ; Nallet, F. . Stabilising lamellar stacks of lipid bilayers with soft confinement and steric effects. The European Physical Journal. E, Soft Matter (Print) , v. 38, p. 1-10, 2015.
16. FRANCO, LUÍS FERNANDO MERCIER ; de Oliveira, Cristiano Luis Pinto ; DE ALCÂNTARA PESSÔA FILHO, PEDRO . Thermodynamics of protein aqueous solutions: From the structure factor to the osmotic pressure. AIChE Journal , v. 61, p. 2871-2880, 2015.
17. SUN, YANG ; FILHO, PEDRO L. O. ; BOZELLI, JOSÉ C. ; CARVALHO, JULIANA ; SCHREIER, SHIRLEY ; Oliveira, Cristiano L. P. . Unfolding and folding pathway of lysozyme induced by sodium dodecyl sulfate. Soft Matter (Print) , v. 11, p. 7769-7777, 2015.
18. ALEXANDRINO, P. ; MENDONCA, T. ; BAUTISTA, L. ; CHERIX, J. ; LOZANO-SAKALAUSKAS, G. ; FUJITA, A. ; RAMOS FILHO, E. ; LONG, P. ; PADILLA, G. ; TACIRO, M. ; GOMEZ, J. G. ; SILVA, L. . Draft Genome Sequence of the Polyhydroxyalkanoate-producing Bacterium Burkholderia sacchari LMG 19450 Isolated from Brazilian Sugarcane Plantation Soil. Genome Announcements, v. 3, p. e00313-15, 2015.
19. NAKATA, A. ; YOSHIDA, R. ; YAMAGUCHI, R. ; YAMAUCHI, M. ; Tamada, Y. ; Fujita, André ; Imoto, S. ; Shimamura, T. ; HIGUCHI, T. ; NOMURA, M. ; KIMURA, T. ; NOKIHARA, H. ; HIGASHIYAMA, M. ; KONDOH, K. ; NISHIHARA, H. ; TOJO, A. ; YANO, S. ; MIYANO, S. ; GOTOH, N. . Elevated beta-catenin pathway as a novel target for patients with resistance to EGF receptor targeting drugs. Scientific Reports , v. 5, p. 13076, 2015.
20. SANTOS, S. S. ; GALATRO, T. F. A. ; WATANABE, R. A. ; SHINJO, Sueli Mieko Oba ; MARIE, Suely Kazue Nagahashi ; FUJITA, A. . CoGA: an R package to identify differentially co-expressed gene sets by analyzing the graph spectra. Plos One , v. 10, p. 1-17, 2015.
21. GOMES, LUCIANA R. ; Fujita, André ; MOTT, JONI D. ; SOARES, FERNANDO A. ; LABRIOLA, LETICIA ; SOGAYAR, MARI C. . RECK is not an independent prognostic marker for breast cancer. BMC Cancer (Online) , v. 15, p. 1, 2015.
22. Moura Jr., Renaldo T. ; DUARTE, GIAN C. S. ; DA SILVA, THIAGO E. ; Malta, Oscar L. ; Longo, Ricardo L. . Features of chemical bonds based on the overlap polarizabilities: diatomic and solid-state systems with the frozen-density embedding approach. PCCP. Physical Chemistry Chemical Physics (Print) , v. 17, p. 7731-7742, 2015.
23. MAHMOOD, AYYAZ ; KHAN, ISLAM ULLAH ; Longo, Ricardo L. ; IRFAN, AHMAD ; SHAHZAD, SOHAIL ANJUM . Synthesis and structure of 1-benzyl-5-amino-1H-tetrazole in the solid state and in solution: Combining X-ray diffraction, 1H NMR, FT-IR, and UV-Vis spectra and DFT calculations. Comptes Rendus. Chimie , v. 18, p. 422-429, 2015.
24. MAHMOOD, AYYAZ ; TEIXEIRA, ERICO SOUZA ; Longo, Ricardo L. Understanding the Reactivity and Regioselectivity of Methylation of Nitronates [R 1 R 2 CNO 2 ] − by CH 3 I in the Gas Phase. Journal of Organic Chemistry (Online) , v. 80, p. 150728112410008-8205, 2015.
25. Moura, Renaldo T. ; CARNEIRO NETO, ALBANO N. ; Longo, Ricardo L. ; Malta, Oscar L. On the calculation and interpretation of covalency in the intensity parameters of 4f-4f transitions in Eu3+ complexes based on the chemical bond overlap polarizability. Journal of Luminescence , v. 170, p. 420-430, 2015.
26. SHYICHUK, ANDRII ; CÂMARA, SARITA S. ; WEBER, INGRID T. ; CARNEIRO NETO, ALBANO N. ; NUNES, LUIZ A.O. ; LIS, STEFAN ; Longo, Ricardo L. ; Malta, Oscar L. . Energy transfer upconversion dynamics in YVO4:Yb3+,Er3+. Journal of Luminescence , v. 170, p. 560-570, 2015.
27. DE SOUZA, MIGUEL A. F. ; VENTURA, ELIZETE ; DO MONTE, SILMAR A. ; RIVEROS, JOSÉ M. ; Longo, Ricardo L. . Revisiting the concept of the (a)synchronicity of diels-alder reactions based on the dynamics of quasiclassical trajectories. Journal of Computational Chemistry , v. 37, p. n/a-n/a, 2015.
28. HARPER, BRYAN ; THOMAS, DENNIS ; CHIKKAGOUDAR, SATISH ; BAKER, NATHAN ; TANG, KAIZHI ; HEREDIA-LANGNER, ALEJANDRO ; LINS, ROBERTO ; HARPER, STACEY . Comparative hazard analysis and toxicological modeling of diverse nanomaterials using the embryonic zebrafish (EZ) metric of toxicity. Journal of Nanoparticle Research , v. 17, p. 250, 2015.
29. XIONG, YAN Q. ; SHARMA-KUINKEL, BATU K. ; CASILLAS-ITUARTE, NADIA N. ; FOWLER, VANCE G. ; RUDE, THOMAS ; DIBARTOLA, ALEX C. ; Lins, Roberto D. ; ABDEL-HADY, WESSAM ; Lower, Steven K. ; BAYER, ARNOLD S. . Endovascular infections caused by methicillin-resistant Staphylococcus aureus are linked to clonal complex-specific alterations in binding and invasion domains of fibronectin-binding protein A as well as the occurrence of fnbB. Infection and Immunity (Print) , v. 83, p. IAI.01074-15-4780, 2015.
30. CUNHA, KEILA C. ; Rusu, Victor H. ; Viana, Isabelle F. T. ; Marques, Ernesto T. A. ; DHALIA, RAFAEL ; Lins, Roberto D. . Assessing protein conformational sampling and structural stability via de novo design and molecular dynamics simulations. Biopolymers (New York. Print) , v. 103, p. n/a-n/a, 2015.
31. LIU, JIANQIANG ; LI, X. F. ; GU, C. Y. ; DA SILVA, JÚLIO C.S. ; BARROS, AMANDA L. ; JÚNIOR, SEVERINO ALVES ; LI, B. H. ; REN, FEI ; BATTEN, STUART R. ; Soares, Thereza A. Title Combined Experimental and Simulation Study of Large Nanocage-based Metal-Organic Frameworks for Drug Delivery. DALTON TRANSACTIONS , v. 44, p. 19370-19382, 2015.
32. DO NASCIMENTO, RAFAEL R. ; LIMA, FILIPE C. D. A. ; Gonçalves, Marcos B. ; ERRICO, LEONARDO A. ; RENTERÍA, MARIO ; Petrilli, Helena M. . Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters. Journal of Molecular Modeling (Print) , v. 21, p. 97-1-97-7, 2015.
33. DOS SANTOS, VINÍCIUS O. ; Petrilli, Helena M. ; SCHÖN, CLÁUDIO G. ; ELENO, LUIZ T.F. . Thermodynamic modelling of the Nb-Ni-Si phase diagram based on the 1073K isothermal section using ab initio calculations. Calphad (New York) , v. 51, p. 57-66, 2015.
34. MIGUEL, RODRIGO BERNARDI ; PETERSEN, PHILIPPE ALEXANDRE DIVINA ; GONZALES-ZUBIATE, FERNANDO A. ; OLIVEIRA, CARLA COLUMBANO ; KUMAR, NARESH ; DO NASCIMENTO, RAFAEL RODRIGUES ; Petrilli, Helena Maria ; DA COSTA FERREIRA, ANA MARIA . Inhibition of cyclin-dependent kinase CDK1 by oxindolimine ligands and corresponding copper and zinc complexes. JBIC. Journal of Biological Inorganic Chemistry (Print) , v. 20, p. 1205-1207, 2015.
35. LIMA, FILIPE C. D. A. ; CALZOLARI, ARRIGO ; Petrilli, Helena M. ; CALDASY, MARILIA J. . Robustness of DFT predictions of the charge transfer mechanism for self-assembled monolayers modi.ed with Ferrocene on Au(111). Journal of Self-Assembly and Molecular Electronics (SAME), v. 2015, p. 1-26, 2015.
2014
1. GESTER, RODRIGO M. ; BISTAFA, CARLOS ; Georg, Herbert C. ; Coutinho, Kaline ; Canuto, Sylvio . Theoretically describing the 17O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment. Theoretical Chemistry Accounts (Print) , v. 133, p. 1424, 2014.
2. Cabral, Benedito J.C. ; CRUZEIRO, VINÍCIUS WILIAN D. ; Coutinho, Kaline ; Canuto, Sylvio. Free base phthalocyanine: Influence of thermal effects and dimerization on the electronic absorption spectrum. Chemical Physics Letters (Print) , v. 595-596, p. 97-102, 2014.
3. Vequi-Suplicy, Cíntia C. ; Coutinho, Kaline ; LAMY, M. TERESA . Electric dipole moments of the fluorescent probes Prodan and Laurdan: experimental and theoretical evaluations. Biophysical Reviews, v. 6, p. 63-74, 2014.
4. DA CUNHA, ANTONIO R. ; DUARTE, EVANDRO L. ; LAMY, M. TERESA ; Coutinho, Kaline . Protonation/deprotonation process of Emodin in aqueous solution and pKa determination: UV/Visible spectrophotometric titration and quantum/molecular mechanics calculations. Chemical Physics (Print) , v. 440, p. 69-79, 2014.
5. CAPUTO, MARIA CRISTINA ; PROVASI, PATRICIO FEDERICO ; BENITEZ, LUCIA ; Georg, Herbert C. ; Canuto, Sylvio ; Coutinho, Kaline . A Monte Carlo-Quantum Mechanics Study of Magnetic Properties of Hydrogen Peroxide in Liquid Water. The Journal of Physical Chemistry. A , v. 118, p. 140721163457009-6247, 2014.
6. DE OLIVEIRA, ELIANE M. ; FREITAS, THIAGO C. ; Coutinho, Kaline ; DO N. VARELLA, MÁRCIO T. ; Canuto, Sylvio ; LIMA, MARCO A. P. ; BETTEGA, MÁRCIO H. F. . Communication: Transient anion states of phenol-(H2O)n (n = 1, 2) complexes: Search for microsolvation signatures. The Journal of Chemical Physics , v. 141, p. 051105, 2014.
7. Cabral, Benedito J.C. ; Coutinho, Kaline ; Canuto, Sylvio . Dynamics of endo- vs. exo-complexation and electronic absorption of calix[4]arene-Ar2. Chemical Physics Letters (Print) , v. 612, p. 266-272, 2014.
8. Vivas, Marcelo G. ; Silva, Daniel L. ; MALINGE, JÉRÉMY ; BOUJTITA, MOHAMMED ; ZALE'NY, ROBERT ; Bartkowiak, Wojciech ; Ågren, Hans ; Canuto, Sylvio ; DE BONI, Leonardo ; ISHOW, ELÉNA ; Mendonca, Cleber R. . Molecular Structure - Optical Property Relationships for a Series of Non-Centrosymmetric Two-photon Absorbing Push-Pull Triarylamine Molecules. Scientific Reports , v. 4, p. 4447, 2014.
9. HIDALGO, MARCELO ; RIVELINO, ROBERTO ; Canuto, Sylvio . Origin of the Red Shift for the Lowest Singlet π → π* Charge-Transfer Absorption of p -Nitroaniline in Supercritical CO 2. Journal of Chemical Theory and Computation , v. 10, p. 1554-1562, 2014.
10. Silva, Daniel L. ; Murugan, N. Arul ; Kongsted, Jacob ; Ågren, Hans ; Canuto, Sylvio . Self-Aggregation and Optical Absorption of Stilbazolium Merocyanine in Chloroform. Journal of Physical Chemistry. B , v. 118, p. 140206131911006, 2014.
11. Bistafa, Carlos ; Georg, Herbert C. ; Canuto, Sylvio . Combining ab initio multiconfigurational and Free Energy Gradient methods to study the π-π* excited state structure and properties of uracil in water. Computational and Theoretical Chemistry , v. 1040-1041, p. 312-320, 2014.
12. Orestes, Ednilsom ; Bistafa, Carlos ; RIVELINO, ROBERTO ; Canuto, Sylvio . Including Thermal Disorder of Hydrogen Bonding to Describe the VCD Spectrum of Zwitterionic L-alanine in Water. The Journal of Physical Chemistry. A , v. 119, p. 141126005413003-5106, 2014.
13. HALDAR, S. K. ; CHAKRABARTI, B. ; CHAVDA, N. D. ; DAS, T. K. ; Canuto, S. ; KOTA, V. K. B. . Level-spacing statistics and spectral correlations in diffuse van der Waals clusters. PHYSICAL REVIEW A , v. 89, p. 043607, 2014.
14. ALVES, CASSIO ; PEDERSEN, Jan Skov ; Oliveira, Cristiano Luis Pinto . Modelling of high-symmetry nanoscale particles by small-angle scatteringThis article will form part of a virtual special issue of the journal, presenting some highlights of the 15th International Small-Angle Scattering Conference (SAS2012). This special issue will be available in late 2013/early 2014.. Journal of Applied Crystallography , v. 47, p. 84-94, 2014.
15. OLIVEIRA, CRISTIANO L.P.; SANTOS, PRISCILA R. ; MONTEIRO, ANDREA M. ; FIGUEIREDO NETO, ANTONIO M. . Effect of Oxidation on the Structure of Human Low- and High-Density Lipoproteins. Biophysical Journal (Print) , v. 106, p. 2595-2605, 2014.
16. DA SILVA, VIVIAM M. ; COLUSSI, FRANCIELI ; DE OLIVEIRA NETO, MARIO ; BRAZ, ANTONIO S. K. ; SQUINA, FABIO M. ; Oliveira, Cristiano L. P. ; GARCIA, WANIUS . Modular Hyperthermostable Bacterial Endo-β-1,4-Mannanase: Molecular Shape, Flexibility and Temperature-Dependent Conformational Changes. Plos One , v. 9, p. e92996, 2014.
17. Demasi, Marilene ; Netto, Luis E.S. ; Silva, Gustavo M. ; HAND, ADRIAN ; DE OLIVEIRA, CRISTIANO L.P. ; Bicev, Renata N. ; GOZZO, FABIO ; BARROS, MARIO H. ; LEME, JANAINA M.M. ; OHARA, ERINA . Redox regulation of the proteasome via S-glutathionylation. Redox Biology , v. 2, p. 44-51, 2014.
18. IACOVELLI, FEDERICO ; ALVES, CASSIO ; Falconi, Mattia ; Oteri, Francesco ; DE OLIVEIRA, CRISTIANO L.P. ; Desideri, Alessandro . Influence of the single-strand linker composition on the structural/dynamical properties of a truncated octahedral DNA nano-cage family. Biopolymers (New York. Print) , p. n/a-n/a, 2014.
19. Demasi, Marilene ; HAND, ADRIAN ; Oliveira, Cristiano L.P. ; Bicev, Renata N. ; BERTONCINI, CLELIA A. ; Netto, Luis E.S. . 20S Proteasome Activity is Modified via S-glutathionylation Based on Intracellular Redox Status of the Yeast Saccharomyces Cerevisiae: Implications for the Degradation of Oxidized Proteins. Archives of Biochemistry and Biophysics (Print) , v. 557, p. 65-71, 2014.
20. MARIANO-NETO, F ; MATOS, J R ; CIDES DA SILVA, L C ; CARVALHO, L V ; SCARAMUZZI, K ; SANT'ANNA, O A ; Oliveira, C P ; FANTINI, M C A . Physical properties of ordered mesoporous SBA-15 silica as immunological adjuvant. Journal of Physics. D, Applied Physics (Print) , v. 47, p. 425402, 2014.
21. KASPERSEN, JØRN D. ; PEDERSEN, JANNIK N. ; HANSTED, JON G. ; NIELSEN, SØREN B. ; SAKTHIVEL, SRINIVASAN ; WILHELM, KRISTINA ; NEMASHKALOVA, EKATERINA L. ; PERMYAKOV, SERGEI E. ; PERMYAKOV, EUGENE A. ; PINTO OLIVEIRA, CRISTIANO LUIS ; MOROZOVA-ROCHE, LUDMILLA A. ; Otzen, Daniel E. ; PEDERSEN, Jan Skov . Generic Structures of Cytotoxic Liprotides: Nano-Sized Complexes with Oleic Acid Cores and Shells of Disordered Proteins. ChemBioChem (Print) , v. 15, p. 2693-2702, 2014.
22. DØVLING KASPERSEN, JØRN ; MOESTRUP JESSEN, CHRISTIAN ; STOUGAARD VAD, BRIAN ; SKIPPER SØRENSEN, ESBEN ; KLEINER ANDERSEN, KELL ; GLASIUS, MARIANNE ; PINTO OLIVEIRA, CRISTIANO LUIS ; OTZEN, DANIEL ERIK ; PEDERSEN, Jan Skov . Low-Resolution Structures of OmpA-DDM Protein-Detergent Complexes. ChemBioChem (Print) , v. 15, p. n/a-n/a, 2014.
23. Oliveira, Cristiano L. P.; MONTEIRO, ANDREA M. ; NETO, ANTONIO M. FIGUEIREDO . Structural Modifications and Clustering of Low-Density Lipoproteins in Solution Induced by Heating. Brazilian Journal of Physics (Impresso) , v. 44, p. 753-764, 2014.
24. MOLINA, E. ; Fujita, André ; SOGAYAR, Mari Cleide ; DEMASI, Marcos Angelo A. . A quantitative and humane tail bleeding assay for efficacy evaluation of antihaemophilic factors in haemophilia A mice. Haemophilia (Oxford. Print) , v. 20, p. 392-398, 2014.
25. RODRIGUES, A. C. ; MACHADO, B. S. ; FLORENCE, G. ; HAMAD, A. P. ; SAKAMOTO, A. C. ; Fujita, Andre ; BACCALA, L. A. ; AMARO JR, E. ; SAMESHIMA, K. . Brain network dynamics characterization in epiletic seizures. The European Physical Journal. Special Topics , v. 223, p. 2933-2941, 2014.
26. MACIEL, C. ; Fujita, Andre ; GUERONI, D. I. ; RAMOS, A. D. ; CAPURRO, M. L. ; SA-NUNES, A. . Evans blue as a simple method to discriminate mosquitoes feeding choice on small laboratory animals. Plos One , v. 9, p. e110551, 2014.
27. AZEVEDO, H. ; Fujita, André ; BANDO, S. Y. ; IAMASHITA, P. ; MOREIRA-FILHO, C. A. . Transcriptional network analysis reveals that AT1 and AT2 Angiotensin II receptors are both involved in the regulation of genes essential for glioma progression. Plos One , v. 9, p. e110934, 2014.
28. Fujita, André; TAKAHASHI, DANIEL Y. ; PATRIOTA, ALEXANDRE G. ; Sato, João R. . A non-parametric statistical test to compare clusters with applications in functional magnetic resonance imaging data. Statistics in Medicine (Print) , v. 33, p. 4949-4962, 2014.
29. DOS SANTOS, MARCUS V. P. ; PROENZA, YAICEL G. ; Longo, Ricardo L. . PICVib: an accurate, fast and simple procedure to investigate selected vibrational modes and evaluate infrared intensities. PCCP. Physical Chemistry Chemical Physics (Print) , v. 16, p. 17670-17680, 2014.
30. da Silva, Juliana Angeiras Batista ; Moreira, Francisco George Brady ; dos Santos, Vivianni Marques Leite ; Longo, Ricardo Luiz . Topological analyses and small-world patterns of hydrogen bond networks in water + t-butanol, water + n-butanol and water + ammonia mixtures. PCCP. Physical Chemistry Chemical Physics (Print) , v. 16, p. 19479-19491, 2014.
31. DE'SOUZA', MIGUEL A. F. ; VENTURA, ELIZETE ; MONTE, SILMAR A. DO ; RIVEROS', JOSÉ M. ; Longo, Ricardo L. . Dynamic Effects Dictate the Mechanism and Selectivity of Dehydration-Rearrangement Reactions of Protonated Alcohols [Me 2 (R)CCH(OH 2 )Me] + (R=Me, Et, i Pr) in the Gas Phase. Chemistry - A European Journal , v. 20, p. 13742-13754, 2014.
32. PROENZA, YAICEL G. ; DE SOUZA, MIGUEL A. F. ; VENTURA, ELIZETE ; MONTE, SILMAR A. DO ; Longo, Ricardo Luiz . Assessment of Density-Functionals for Describing the X - + CH 3 ONO 2 Gas-Phase Reactions with X = F, OH, CH 2 CN. PCCP. Physical Chemistry Chemical Physics (Print) , v. 16, p. 26769-26778, 2014.
33. BAI, XUE ; CAPUTO, GIANVITO ; HAO, ZHENDONG ; FREITAS, VÂNIA T. ; ZHANG, JIAHUA; Longo, Ricardo L. ; Malta, Oscar L. ; FERREIRA, RUTE A.S. ; PINNA, NICOLA . Efficient and tuneable photoluminescent boehmite hybrid nanoplates lacking metal activator centres for single-phase white LEDs. Nature Communications , v. 5, p. 5702, 2014.
34. NADVORNY, DANIELA ; SILVA, JOÃO BOSCO PARAÍSO ; Lins, Roberto D. . Anionic form of Usnic Acid Promotes Lamellar to Non-lamellar transition in DPPC and DOPC Membranes. Journal of Physical Chemistry. B , v. 00, p. 140321093626008, 2014.
35. FERNANDES, ANNA MARIA A. P. ; FERNANDES, GABRIEL D. ; BARRERA-ARELLANO, DANIEL ; DE SÁ, GILBERTO F. ; Lins, Roberto D. ; EBERLIN, MARCOS N. ; ALBERICI, ROSANA M. . Desorption/ionization efficiencies of triacylglycerols and phospholipids via EASI-MS. Journal of Mass Spectrometry (Print) , v. 49, p. 335-341, 2014.
36. Rusu, Victor Holanda ; BARON, RICCARDO ; Lins, Roberto D. . PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on Atoms. Journal of Chemical Theory and Computation , v. 00, p. 141009175231002, 2014.
37. POL-FACHIN, L. ; Verli, Hugo ; LINS, R. D. . Extension and validation of the GROMOS 53A6 glyc parameter set for glycoproteins. Journal of Computational Chemistry , v. 35, p. 2087-2095, 2014.
38. DIAS, ROBERTA P. ; DA HORA, GABRIEL C.A. ; RAMSTEDT, MADELEINE ; Soares, Thereza A. . Outer Membrane Remodeling: The Structural Dynamics and Electrostatics of Rough Lipopolysaccharide Chemotypes. Journal of Chemical Theory and Computation , v. 10, p. 2488-2497, 2014.
39. DIAS, ROBERTA P. ; LI, LIN ; Soares, Thereza A. ; ALEXOV, EMIL . Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi. Journal of Computational Chemistry , v. 35, p. 1418-1429, 2014.
40. LIU, JIANQIANG ; WU, JIAN ; JIA, ZHENBIN ; CHEN, HONGLANG ; DAIGUEBONNE, CAROLE ; GUILLOU, OLIVIER ; SAKIYAMAD, HIROSHI ; Soares, Thereza ; REN, FEI ; NG, SEIK WENG ; LI, QINGLIN . Two isoreticular metal-organic frameworks with CdSO4-like topology: selective gas sorption and drug delivery. Dalton Transactions (2003. Print) , v. 43, p. 17265-17273, 2014.
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