Date: 1st October 2021 – Online in Zoom platform
Session 1 – 13:30 (BRT, GMT-03:00)
Ernesto Raúl Caffarena, Oswaldo Cruz Foundation, Brazil
Optimization of PACAP interactions with PAC1, VPAC1, and VPAC2. A protein engineering approach
Diniz M. de Sena Junior, Universidade Regional do Cariri, Brazil
A closer look at the mu-opioid receptor, an enhanced sampling approach
Esteban Vöhringer-Martinez, Universidad de Concepción, Chile
Environment specific atomic charges improve absolute binding free energy predictions in SAMPL host-guest systems
Bruno A. C. Horta, Federal University of Rio de Janeiro, Brazil
Overview of our recent efforts in automatic force field parametrization
Darío A. Estrin, Universidad de Buenos Aires, Argentina
Persulfides reactivity: a combined computer simulation and experimental study
Hugo Verli, Universidade Federal do Rio Grande do Sul, Brazil
Current status of carbohydrate structural information
Lucas Bleicher, Universidade Federal de Minas Gerais, Brazil
Computational biology and Evolution
Pilar Cossio, Universidad de Antioquia, Colombia
Peptide design towards MHC II
Pablo D. Dans, Universidad de la República, Uruguay
Multiscale Simulation of DNA: from Atoms to Chromosomes
Ana Lígia Scott, Federal University of ABC, Brazil
Unveiling multiscale events: utilizing network models and normal modes in hybrid methods
José Rafael Bordin, Federal University of Pelotas, Brazil
Phase Diagram of Core-Softened Water/Alcohols Mixtures using a Machine Learning Approach
Thereza Soares, Universidade de São Paulo, Brazil
JCIM upcoming special issues and data reproducibility policies
Session 2 – 16:30 (BRT, GMT-03:00)
Guilherme M. Arantes, Universidade de São Paulo, Brazil
Modeling the reactivity of metalloproteins
Mauricio Coutinho, Federal University of ABC, Brazil
Se(IV)/Te(IV) Diorgano Chalcogenuranes as Warheads: a Theoretical Investigation
Laura Coitiño, Universidad de la República, Uruguay
Prostaglandin G/H synthase 2 (PTGS2 or COX-2): mechanistic insights into its allosteric activation by arachidonate and its inhibition by nitroarachidonate
Nina Pastor, Universidad Autonoma del Estado de Morelos, Mexico
A latch in the catalytic domain of Cre recombinase
Fernando Gonzalez-Nilo, Universidad Andres Bello, Chile
Rational Design of Antibodies Against SARS-CoV-2
Laurent E. Dardenne, National Laboratory for Scientific Computing, Brazil
Drug Design and Repurposing with DockThor-VS Web Serverfocusing on SARS-CoV-2 Therapeutic Targets and their Non-Synonym Variants
Marcelo Costabel, Universidad Nacional del Sur, Argentina
Disassembly of a Viral Capsid. A multiscale simulation approach
Monica Pickholz, Universidad de Buenos Aires
Spike-Ace2 interactions: what can we learn from animals?
Paulo Augusto Netz, Universidade Federal do Rio Grande do Sul, Brazil
Interaction of some flavonoids with SARS-CoV-2 Spike protein and relevant cellular proteases CatB, CatL and TMPRSS2
Roberto Lins, Oswaldo Cruz Foundation, Brazil
Engineering nanobodies towards detection and therapy of COVID-19
Sergio Pantano, Institut Pasteur de Montevideo, Uruguay
Simulating whole viruses in the South
