Stochastic molecular optimization using generalized simulated annealing. - Marcelo A. Moret; Pedro Geraldo Pascutti; Paulo Mascarello Bisch; Kleber C. Mundim (J. Comput. Chem., 1998)

Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation. - Pedro Geraldo Pascutti; Kleber C. Mundim; Amando S. Ito; Paulo Mascarello Bisch (J. Comput. Chem., 1999)

A Grid Alternative Solution for Protein Folding Studies Applications. - Flavia P. Agostini; Carla Osthoff; Pedro Geraldo Pascutti; Alex Vassalo; Diogo Pinto (WOB, 2003)

HIV-I Protease Mutants Molecular Dynamics Research on Grid Computing Environment. - Cleverson Veronez; Carla Osthoff; Pedro Geraldo Pascutti (WOB, 2003)

Nonspecific interaction forces at water-membrane interface by forced molecular dynamics simulations. - Alicia C. Lorenzo; Pedro Geraldo Pascutti; Paulo Mascarello Bisch (J. Comput. Chem., 2003)

The BioPAUÁ Project: A Portal for Molecular Dynamics Using Grid Environment. - Alan Wilter; Carla Osthoff; Cristiane Oliveira; Diego Enry Barreto Gomes; Eduardo Hill; Laurent Emmanuel Dardenne; Patrícia M. Barros; Pedro A. A. G. L. Loureiro; Reynaldo Novaes; Pedro Geraldo Pascutti (BSB, 2005)

Generalized simulated annealing applied to protein folding studies. - Flavia P. Agostini; Diogo De O. Soares-Pinto; Marcelo A. Moret; Carla Osthoff; Pedro Geraldo Pascutti (J. Comput. Chem., 2006)

Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase. - Diego Enry Barreto Gomes; Roberto D. Lins; Pedro Geraldo Pascutti; Tjerk P. Straatsma; Thereza A. Soares (BSB, 2008)

New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes. - Pedro A. Valiente; Alejandro Gil L.; Paulo R. Batista; Ernesto Raúl Caffarena; Tirso Pons; Pedro Geraldo Pascutti (J. Comput. Chem., 2010)

Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations. - Luan Carvalho Martins; Pedro Henrique Monteiro Torres; Renata Barbosa de Oliveira; Pedro Geraldo Pascutti; Elio A. Cino; Rafaela Salgado Ferreira (J. Comput. Aided Mol. Des., 2018)

Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase. - Luana G. de Souza; Paula F. Moraes; Raquel A. C. Leão; Paulo R. R. Costa; Rosemberg O. Soares; Pedro Geraldo Pascutti; Jose D. Figueroa-Villar; Magdalena N. Rennó (Comput. Biol. Chem., 2020)

Water Bridges Play a Key Role in Affinity and Selectivity for Malarial Protease Falcipain-2. - Jorge Enrique Hernández González; Lilian Hernández Alvarez; Vitor B. P. Leite; Pedro Geraldo Pascutti (J. Chem. Inf. Model., 2020)

In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2. - Jorge Enrique Hernández González; Emir Salas-Sarduy; Lilian Hernández Alvarez; Diego Enry Barreto Gomes; Pedro Geraldo Pascutti; Chris Oostenbrink; Vitor B. P. Leite (J. Comput. Aided Mol. Des., 2021)