Scientific Program:

Opening: 

“Perspectives of the Molecular Modeling” Prof. Wilfred van Gunsteren, ETH/ Suíça

Mini-course: 

“Modern techniques in molecular simulations”, Prof. Wilfred van Gunsteren, ETH/Suíça

Lectures:

Lecture 1 (a and b): “Coarse grain models”, Prof. Sereina Riniker, ETH/Suíça
Lecture 2 (a and b): “Ab initio dynamics”, Prof. Maurício Coutinho Neto, UFABC, SP
Lecture 3 (a and b): “Receptor-ligand molecular docking”, Prof. Laurent Dardenne, LNCC, RJ

Speakers:

Talk 1: “A comparison of protein conformation ensembles derived from molecular dynamics and de novo design methods”, Prof. Roberto Lins, FIOCRUZ, PE
Talk 2: “Molecular dynamics simulations of glycerol-monopalmitate bilayers: assessing the transition between gel and liquid-crystalline phases”, Prof. Bruno Horta, IQ/UFRJ, RJ
Talk 3: “Computer aided drug design of integrin-specific inhibitors”, Prof. Jorge Hernandrez Fernandez, UENF, RJ
Talk 4: “Characterization of structural and electronic properties of lipophilic nucleosides in solvents and lipid bilayers”, Dr. Cíntia C. Vequi-Suplicy, IF/USP, SP Talk 5: “Polymorphism in LPS membranes”, Prof. Thereza Soares, DQF/UFPE, PE

Tutorials:

Dr. Victor Holanda Rusu, ETH/Suíça and Prof. Bruno Horta, IQ/UFRJ, RJ

Tutorial 1: “Liquid Simulations & Properties”
Tutorial 2: “Free Energy Calculations”
Tutorial 3: “Structure Refinement”

Oral Presentations:

O1: “Effects of temperature, cation and acyl chain variability on structure and dynamics of Lipid A bilayers”, Frederico José de Santana Pontes, UFPE

O2: “An Experimental and Theoretical Investigation of Emodin in a DMPC Bilayer”, Antonio Rodrigues da Cunha, IF/USP

O3: “Poloxamers and their interaction with lipid bilayers”, Juan Manuel Ricardo Albano, NANOBIOTEC (CONICET)

O4: “Structure and Topological Properties of Hydrogen Bond Networks in Liquids and Solutions obtained by BOMD”, Juliana Angeiras Batista da Silva, UFPE

O5: “New antidotes used against neurological agents used in the chemica warfare”, Teobaldo Ricado Cuya Guizado, IME-RJ

O6: “Insights into the Adsorption of Drugs in Metal-Organic Frameworks from Grand Canonical Monte Carlo Simulations”, Júlio Cosme Santos da Silva, UFPE

O7: “Engineering Dengue Fever NS1-based Antigens Using De Novo Design and Molecular Dynamics Techniques”, Danilo Fernandes Coêlho, UFPE

O8: “Assessing the Structural Features of Engineered VHH Antibodies Targeting a Recombinant Nucleoprotein of Araucaria hantavirus”, Matheus Vitor Ferreira Ferraz, FIOCRUZ-PE

O9: “Extension of the GROMOS Force Field for the Cis/Trans Isomerization of Amide Bonds in Peptoids”, Keila Cristina Cunha e Silva, UFPE

O10: “Extension and application of the GROMOS 53A6GLYC force field for aldohexopyranoses, glycoproteins and lipopolysaccharides”, Laercio Pol Fachin, FIOCRUZ- PE

O11: “Unraveling the Enhanced Affinity of Staphyloccocus Aureus Fibrontectin-Binding Protein A Polymorphs to human Fribronectin”, Carlos Henrique Bezerra da Cruz, FIOCRUZ- PE

O12: “Interaction study of cold-shock protein with DNA by molecular dynamics and biophysics methodology”, Monika Aparecida Coronado, UNESP

O13: “Differential Geometry Approach for Protein Conformational Analyses”, Antonio Marinho da Silva Neto, IFSC/USP

O14: “Ab Initio molecular dynamics and charge-transfer excitations of pyridinium-iodide complexes in solution”, Fernando da Silva, IF/USP

O15: “Assessment of anti-inflammatory potential of bowdenol and spathulenol through molecular docking”, Diniz Maciel de Sena Junior, URCA

O16: “Group-IV nanosheets with vacancies: a Tight-Binding Extended Hückel study”, Marcos Verissimo Alves, UFF

O17: “Structure-Based de Novo Design, Molecular Docking and Molecular Dynamics of Primaquine Analogues Acting as Quinone Reductase II”, Érika Murce Silva, PUC-Rio

O18: “Characterization of nanomaterials by x-ray diffraction”, Fernanda Gonçalves Abrantes, PUC-Rio

O19: “Molecular dynamics of the peptides folding/unfolding in water and glycerol”, Weverson Rodrigues Gomes, UFSCar

O20: “Simulational study of degradation process of chlorhexidine using DFT”, Michele Aparecida Salvador, UFABC

O21: “Molecular Modeling of gamma-valerolactone (GVL): a chiral green solvent”, Felippe Mariano Colombari, UFSCar

O22: “Molecular Modeling of M. perniciosa enzimes for the discovery of new compounds against witches' broom disease of cacao”, Cidnei Marschalk, UNICAMP

O23: “Combined structure- and ligand-based virtual screening to evaluate caulerpin analogues with potential inhibitory against MAO-B”, Vitor Prates Lorenzo, UFPB

O24: “Insights into Phenomena of Surface on LPS Membranes through MD Simulations”, Roberta P Dias, UFPE

O25: “Hydrogen Bonding Cooperativity Study: From Quantum Chemical Calculations to Ab initio Simulations of Liquid Systems”, Paulo McMiller Crisostomo de Oliveira, UFPE