• Genetic diversity of the melanocortin-1 receptor in an admixed population of Rio de Janeiro: Structural and functional impacts of Cys35Tyr variant. PLoS One. NEITZKE-MONTINELLI, VANESSA; DA SILVA FIGUEIREDO CELESTINO GOMES, PRISCILA; PASCUTTI, PG; MOURA-NETO, RODRIGO S; SILVA, ROSANE

• Improving Blind Docking in DOCK6 through an Automated Preliminary Fragment Probing Strategy. MOLECULES. JOFILY, PAULA; PASCUTTI, PG; TORRES, PEDRO HM
• ProtCHOIR: a tool for proteome-scale generation of homo-oligomers. Briefings in Bioinformatics. Torres, PHM; Rossi, AD; Blundell, TL
• Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m7GTP cap recognition. COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL. ALVAREZ, LILIAN HERNÁNDEZ; OLIVEIRA, ANTONIO B; GONZÁLEZ, JORGE ENRIQUE HERNÁNDEZ; CHAHINE, JORGE; PASCUTTI, PG; DE ARAUJO, ALEXANDRE SUMAN; DE SOUZA, FÁTIMA PEREIRA
• The p38 MAPK Inhibitors and Their Role in Inflammatory Diseases. ChemistrySelect. MACHADO, THAMIRES R; MACHADO, THAYNÁ R; PASCUTTI, PG
• A novel receptor for platelet-activating factor and lysophosphatidylcholine in Trypanosoma cruzi. MOLECULAR MICROBIOLOGY. COELHO, FELIPE S; FRAGOSO, STENIO P; LOPES, ANGELA H; OLIVEIRA, MAURICIO M; VIEIRA, DANIELLE P; TORRES, PEDRO HM; MOREIRA, ISABEL CF; MARTINS’DUARTE, ERICA S; GONÇALVES, INÊS C; CABANELAS, ADRIANA; PASCUTTI, PG
• In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. HERNÁNDEZ GONZÁLEZ, JORGE ENRIQUE; SALAS-SARDUY, EMIR; HERNÁNDEZ ALVAREZ, LILIAN; BARRETO GOMES, DIEGO ENRY; PASCUTTI, PG; OOSTENBRINK, CHRIS; LEITE, VITOR BP
• A molecular docking integrated platform for virtual screening of bioactive compounds. BIOTECNOLOGÍA APLICADA. Naranjo-Feliciano, D; ALVAREZ, LI; RAMOS, RC; HERNANDEZ ALVAREZ, LILIAN; FIGUEROA, JB; Gomes, Diego EB; VALIENTE, PEDRO A; CALVET, HAC; PASCUTTI, PG

• Pisum sativum Defensin 1 Eradicates Mouse Metastatic Lung Nodules from B16F10 Melanoma Cells. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. AMARAL, VIRGINIA SARA GRANCIERI DO; MONTEIRO, ROBSON Q; KURTENBACH, ELEONORA; SANTOS, STEPHANIE ALEXIA CRISTINA SILVA; DE ANDRADE, PAULA CAVALCANTE; NOWATZKI, JENIFER; JÚNIOR, NILTON SILVA; DE MEDEIROS, LUCIANO NEVES; GITIRANA, LYCIA BRITO; PASCUTTI, PG; ALMEIDA, VITOR H
• Physicochemical and structural properties of lunasin revealed by spectroscopic, chromatographic and molecular dynamics approaches. BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS. ALVES DE SOUZA, STEPHANNY MIRANDA; Fernandes, Tácio Vinício Amorim; KALUME, DÁRIO ELUAN; T R LIMA, LUÍS MAURÍCIO; PASCUTTI, PG; de Souza, Theo Luiz Ferraz
• Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase. COMPUTATIONAL BIOLOGY AND CHEMISTRY. DE SOUZA, LUANA G; MORAES, PAULA F; LEÃO, RAQUEL AC; COSTA, PAULO RR; Soares, Rosemberg O; PASCUTTI, PG; FIGUEROA-VILLAR, JOSE D; RENNÓ, MAGDALENA N
• Water Bridges Play a Key Role in the Affinity and Selectivity for the Malarial Protease Falcipain-2. Journal of Chemical Information and Modeling. HERNANDEZ GONZALEZ, JORGE ENRIQUE; HERNÁNDEZ ALVAREZ, LILIAN; LEITE, VITOR BP; PASCUTTI, PG
• Enzymatic and structural properties of human glutamine:fructose-6-phosphate amidotransferase 2 (hGFAT2). JOURNAL OF BIOLOGICAL CHEMISTRY. OLIVEIRA, ISADORA A; ALLONSO, DIEGO; FERNANDES, TÁCIO VA; LUCENA, DANIELA MS; VENTURA, GUSTAVO T; DIAS, WAGNER BARBOSA; MOHANA-BORGES, RONALDO; PASCUTTI, PG; TODESCHINI, ADRIANE R

• Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach. PLoS One. HERNÁNDEZ ALVAREZ, LILIAN; BARRETO GOMES, DIEGO ENRY; HERNÁNDEZ GONZÁLEZ, JORGE ENRIQUE; PASCUTTI, PG
• Prediction of Non-Competitive Inhibitor Binding Mode Reveals Promising Site for Allosteric Modulation of Falcipain-2. JOURNAL OF PHYSICAL CHEMISTRY B. HERNANDEZ GONZALEZ, JORGE ENRIQUE; HERNANDEZ ALVAREZ, LILIAN; PASCUTTI, PG; LEITE, VITOR BP

• Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. MARTINS, LUAN CARVALHO; TORRES, PHM; DE OLIVEIRA, RENATA BARBOSA; PASCUTTI, PG; CINO, ELIO A; FERREIRA, RAFAELA SALGADO
• Identification of (4-(9H-fluoren-9-yl) piperazin-1-yl) methanone derivatives as falcipain 2 inhibitors active against Plasmodium falciparum cultures. BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS. HERNÁNDEZ-GONZÁLEZ, JORGE E; SALAS-SARDUY, EMIR; HERNÁNDEZ RAMÍREZ, LUISA F; PASCUAL, MARÍA J; ÁLVAREZ, DIEGO E; PABÓN, ADRIANA; LEITE, VITOR BP; PASCUTTI, PG; VALIENTE, PEDRO A

• Insights into cytochrome bc1 complex binding mode of antimalarial 2-hydroxy-1,4-naphthoquinones through molecular modelling. Memórias do Instituto Oswaldo Cruz. SODERO, ANA CAROLINA RENNÓ; ABRAHIM-VIEIRA, BÁRBARA; TORRES, PEDRO HENRIQUE MONTEIRO; PASCUTTI, PG; GARCIA, CÉLIA RS; FERREIRA, VITOR FRANCISCO; ROCHA, DAVID RODRIGUES DA; FERREIRA, SABRINA BAPTISTA; SILVA JR, FLORIANO PAES
• Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS. HERNÁNDEZ GONZÁLEZ, JORGE ENRIQUE; HERNÁNDEZ ALVAREZ, LILIAN; PASCUTTI, PG; VALIENTE, PEDRO A

• Alternative Model for RND-Type Efflux Pump. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY. TORRES, PHM; PASCUTTI, PG; BISCH, PAULO MASCARELLO; SILVA, MANUELA LEAL DA
• Unraveling HIV Protease Flaps Dynamics by Constant pH Molecular Dynamics Simulations. Journal of Structural Biology (Print). SOARES, RO; TORRES, PEDRO HM; DA SILVA, MANUELA L; PASCUTTI, PG
• Insight on Mutation-Induced Resistance from Molecular Dynamics Simulations of the Native and Mutated CSF-1R and KIT. Plos One. DA SILVA FIGUEIREDO CELESTINO GOMES, PRISCILA; CHAUVOT DE BEAUCHÊNE, ISAURE; PANEL, NICOLAS; LOPEZ, SOPHIE; DE SEPULVEDA, PAULO; Geraldo Pascutti, Pedro; SOLARY, ERIC; TCHERTANOV, LUBA
• Non-competitive Inhibitor of Nucleoside Hydrolase from Leishmania donovani Identified by Fragment-based Drug Discovery. RSC Advances: an international journal to further the chemical sciences. ALVES, MARINA AMARAL; LIMA, LÍDIA MOREIRA; TINOCO, LUZINEIDE; NIRMA, CHARLOTTE; MOREIRA, MAYARA M; Soares, Rosemberg O; PASCUTTI, PG; NOEL, F; COSTA, PAULO; SANT?ANNA, CARLOS; BARREIRO, ELIEZER J
• Machine Learning and Applications in Bioinformatics.. SEMIOSES (RIO DE JANEIRO). DIAS, MFR; PASCUTTI, PG; da Silva, ML
• Dataset showing the impact of the protonation states on molecular dynamics of HIV protease. DATA IN BRIEF. Soares, Rosemberg O; TORRES, PEDRO HM; DA SILVA, MANUELA L; PASCUTTI, PG

• Allosteric regulation of the Plasmodium falciparum cysteine protease falcipain-2 by heme. Archives of Biochemistry and Biophysics (Print). MARQUES, AF; DA SILVA FIGUEIREDO CELESTINO GOMES, PRISCILA; OLIVEIRA, PL; ROSENTHAL, PJ; PASCUTTI, PG; LIMA, LMT
• Insights into the Interactions of Fasciola hepatica Cathepsin L3 with a Substrate and Potential Novel Inhibitors through In Silico Approaches. PLoS Neglected Tropical Diseases (Online). HERNÁNDEZ ALVAREZ, LILIAN; NARANJO FELICIANO, DANY; HERNÁNDEZ GONZÁLEZ, JORGE ENRIQUE; DE OLIVEIRA SOARES, ROSEMBERG; BARRETO GOMES, DIEGO ENRY; PASCUTTI, PG
• Molecular Dynamics Simulations of the Free and Inhibitor-Bound Cruzain Systems in Aqueous Solvent: Insights on the Inhibition Mechanism in Acidic pH. Journal of Biomolecular Structure & Dynamics. HOELZ, LUCAS VILLAS BÔAS; LEAL, VINÍCIUS FONSECA; RODRIGUES, CARLOS RANGEL; PASCUTTI, PG; Albuquerque, Magaly Girão; MURI, ESTELA MARIS FREITAS; DIAS, LUIZA ROSARIA SOUSA

• Anti-Prion Activity of a Panel of Aromatic Chemical Compounds: In Vitro and In Silico Approaches. Plos One. FERREIRA, NATALIA C; HUGHSON, ANDREW G; RAYMOND, LYNNE D; PASCUTTI, PG; CAUGHEY, BYRON; CORDEIRO, YRAIMA; MARQUES, ICARO A; CONCEIÇÃO, WESLEY A; MACEDO, BRUNO; MACHADO, CLARICE S; MASCARELLO, ALESSANDRA; CHIARADIA-DELATORRE, LOUISE DOMENEGHINI; YUNES, ROSENDO AUGUSTO; NUNES, RICARDO JOSÉ
• Differential Effects of CSF-1R D802V and KIT D816V Homologous Mutations on Receptor Tertiary Structure and Allosteric Communication. Plos One. DA SILVA FIGUEIREDO CELESTINO GOMES, PRISCILA; PANEL, NICOLAS; LAINE, ELODIE; PASCUTTI, PG; SOLARY, ERIC; TCHERTANOV, LUBA
• Structural and Functional Analysis of a Platelet-Activating Lysophosphatidylcholine of Trypanosoma cruzi. PLoS Neglected Tropical Diseases (Online). Gazos-Lopes, F; SOUTO-PADRON, T; MONTEIRO, RQ; LOPES, AH; ALMEIDA, IC; OLIVEIRA, MM; HOELZ, LVB; VIEIRA, DP; MARQUES, AF; NAKAYASU, ES; GOMES, MT; SALLOUM, NG; PASCUTTI, PG
• Impact of M36I polymorphism on the interaction of HIV-1 protease with its substrates: insights from molecular dynamics. BMC Genomics. Costa, Mauricio GS; BENETTI-BARBOSA, TÉCIO G; DESDOUITS, NATHAN; BLONDEL, ARNAUD; BISCH, PM; PASCUTTI, PG; Batista, Paulo R
• New treatments for Chagas disease and the relationship between chagasic patients and cancers. Cancer Research Journal. OLIVEIRA, VM; MENDES, LT; ALMEIDA, DJ; Hoelz, Lucas VB; Torres, PHM; PASCUTTI, PG; FREITAS, GBL
• Conformational Changes in Human Hsp70 Induced by High Hydrostatic Pressure Produce Oligomers with ATPase Activity but without Chaperone Activity. BIOCHEMISTRY. ARAUJO, THAÍS LS; BORGES, JULIO CESAR; RAMOS, CARLOS H; MEYER-FERNANDES, JOSÉ ROBERTO; OLIVEIRA JÚNIOR, REINALDO S; PASCUTTI, PG; FOGUEL, DEBORA; PALHANO, FERNANDO L

• Desenvolvimento de ferramentas multimidiáticas para o ensino de bioquímica. Revista Práxis (Volta Redonda.Impresso). Dias, G S; Oliveira, F S; BIANCONI, ML; PASCUTTI, PG
• Receptores Acoplados à Proteína G. Revista Virtual de Química. Hoelz, Lucas VB; LFREITAS, GB; Torres, PHM; Fernandes, TVA; SILVA, JFM; Albuquerque, MG; PASCUTTI, PG; Alencastro R B
• Structural analysis of Pla protein from the biological warfare agent Yersinia pestis : docking and molecular dynamics of interactions with the mammalian plasminogen system. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. RUBACK, EDUARDO; LOBO, LEANDRO ARAUJO; FRANÇA, TANOS CELMAR COSTA; PASCUTTI, PG

• The role of helices 5 and 6 on the human β 1-adrenoceptor activation mechanism. Molecular Simulation (Print). Hoelz, Lucas VB; Ribeiro, André AST; Bernardi, Rafael C; Horta, Bruno AC; Albuquerque, Magaly G; da Silva, Joaquim FM; PASCUTTI, PG; de Alencastro, Ricardo B
• The Structural Dynamics of the Flavivirus Fusion Peptide?Membrane Interaction. Plos One. MENDES, YS; Oliveira, Andrea C; Alves, NS; Souza, Theo LF; SOUZA JR, IP; Bianconi, MLucia; BERNARDI, RC; PASCUTTI, PG; Silva, Jerson L; SILVA, JL; GOMES, AMO
• Pharmacophore Analysis of Trypanosoma cruzi Trypanothione Reductase (TR) Complexed with Peptide Mimetic Inhibitors. Revista Virtual de Química. PITA, SSR; PASCUTTI, PG
• GSAFold: A new application of GSA to protein structure prediction. Proteins (Print). MELO, MARCELO CR; Bernardi, Rafael C; FERNANDES, TÁCIO VA; PASCUTTI, PG
• Molecular Dynamics Simulations of Peptide Inhibitors Complexed With Trypanosoma cruzi Trypanothione Reductase. Chemical Biology & Drug Design. da Rocha Pita, Samuel Silva; Batista, Paulo Ricardo; Albuquerque, Magaly Girão; PASCUTTI, PG
• Hybrid QM/MM Molecular Dynamics Study of Benzocaine in a Membrane Environment: How Does a Quantum Mechanical Treatment of Both Anesthetic and Lipids Affect Their Interaction. Journal of Chemical Theory and Computation. Bernardi, Rafael C; PASCUTTI, PG

• Molecular dynamics simulations and QM/MM studies of the reactivation by 2-PAM of tabun inhibited human acethylcolinesterase. Journal of the Brazilian Chemical Society (Impresso). Gonçalves, Arlan da Silva; França, Tanos CC; Figueroa-Villar, José D; PASCUTTI, PG
• Dynamical behaviour of the human ? -adrenoceptor under agonist binding. Molecular Simulation (Print). Hoelz, Lucas VB; Bernardi, Rafael C; Horta, Bruno AC; Araújo, Jocley Q; Albuquerque, Magaly G; da Silva, Joaquim FM; PASCUTTI, PG; de Alencastro, Ricardo B
• Alvos Terapêuticos na Doença de Chagas: a Tripanotiona Redutase como Foco. Revista Virtual de Química. PITA, SSR; PASCUTTI, PG
• Conformational Variability of Organophosphorus Hydrolase upon Soman and Paraoxon Binding. Journal of Physical Chemistry. B. Gomes, Diego EB; Lins, Roberto D; PASCUTTI, PG; Lei, Chenghong; Soares, Thereza A
• Free Energy Profiles along Consensus Normal Modes Provide Insight into HIV-1 Protease Flap Opening. Journal of Chemical Theory and Computation. Batista, Paulo R; Pandey, Gaurav; PASCUTTI, PG; Bisch, Paulo M; Perahia, David; Robert, Charles H
• High temperatures enhance cooperative motions between CBM and catalytic domains of a thermostable cellulase: mechanism insights from essential dynamics. PCCP. Physical Chemistry Chemical Physics (Print). Batista, Paulo Ricardo; de Souza Costa, Mauricio Garcia; PASCUTTI, PG; Bisch, Paulo Mascarello; de Souza, Wanderley
• Structural analysis of the N-terminal fragment of the antiangiogenic protein endostatin: A molecular dynamics study. Proteins (Print). Monteiro Torres, Pedro Henrique; Limaverde Soares Costa Sousa, Gabriel; PASCUTTI, PG
• Computational Perspectives into Plasmepsins Structure-Function Relationship: Implications to Inhibitors Design. JOURNAL OF TROPICAL MEDICINE. Gil L, Alejandro; Valiente, Pedro A; PASCUTTI, PG; Pons, Tirso

• Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods. Journal of the Brazilian Chemical Society (Impresso). Gonçalves, Arlan da Silva; França, Tanos CC; Figueroa-Villar, José D; PASCUTTI, PG
• Design, docking studies and molecular dynamics of new potential selective inhibitors of Plasmodium falciparum serine hydroxymethyltransferase. Molecular Simulation. da Silva, Manuela Leal; da Silva Goncalves, Arlan; Ricardo Batista, Paulo; Figueroa-Villar, Jose Daniel; PASCUTTI, PG; Franca, Tanos Celmar Costa
• The Role of Nonbonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces. Journal of Physical Chemistry. B. Gomes, Diego EB; Lins, Roberto D; PASCUTTI, PG; Lei, Chenghong; Soares, Thereza A
• Consensus modes, a robust description of protein collective motions from multiple-minima normal mode analysis¿application to the HIV-1 protease. PCCP. Physical Chemistry Chemical Physics. Batista, Paulo Ricardo; Robert, Charles Herbert; Maréchal, Jean-Didier; Hamida-Rebaï, Meriam Ben; PASCUTTI, PG; Bisch, Paulo Mascarello; Perahia, David
• How does heparin prevent the pH inactivation of cathepsin B? Allosteric mechanism elucidated by docking and molecular dynamics. BMC Genomics. Costa, Mauricio GS; Batista, Paulo R; Shida, Cláudio S; Robert, Charles H; Bisch, Paulo M; PASCUTTI, PG
• New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes. Journal of Computational Chemistry. Valiente, Pedro A; Gil L, Alejandro; Batista, Paulo R; Caffarena, Ernesto R; Pons, Tirso; PASCUTTI, PG
• Understanding the HIV-1 protease nelfinavir resistance mutation D30N in subtypes B and C through molecular dynamics simulations. Journal of Molecular Graphics & Modelling. Soares, Rosemberg O; Batista, Paulo R; Costa, Mauricio GS; Dardenne, Laurent E; PASCUTTI, PG; Soares, Marcelo A
• Solvation of anionic water-soluble porphyrins: A computational study. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. Guizado, Teobaldo RCuya; Louro, Sonia RW; PASCUTTI, PG; Anteneodo, Celia
• Self-affine analysis of protein energy. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS. Figueirêdo, PH; Moret, MA; PASCUTTI, PG; Nogueira, E; Coutinho, S
• Conformational selection, dynamic restriction and the hydrophobic effect coupled to stabilization of the BIR3 domain of the human X-linked inhibitor of apoptosis protein by the tetrapeptide AVPI. Biophysical Chemistry (Print). de Souza, Theo Luiz Ferraz; Sanches, Daniel; Gonçalves, Rafael Braga; da RochaPita, Samuel Silva; PASCUTTI, PG; Bianconi, MLucia; de Almeida, Fabio Ceneviva Lacerda; Silva, Jerson L; de Oliveira, Andréa Cheble

• Dissociation of molecular aggregates under high hydrostatic pressure: the influence of water structure on Benzene cluster solubility. Journal of the Brazilian Chemical Society (Impresso). Gonçalves, Arlan S; Caffarena, Ernesto R; PASCUTTI, PG
• Molecular Dynamics Study of Biomembrane-Local Anesthetics Interactions. Molecular Physics. BERNARDI, RC; GOMES, DEB; Taft, CA; OTA, AT; PASCUTTI, PG
• Self-similarity and protein compactness. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics (Print). MORET, MA; Santana, MC; Zebende, GF; PASCUTTI, PG

• Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations. Proteins. Valiente, Pedro A; Batista, Paulo R; Pupo, Amaury; Pons, Tirso; Valencia, Alfonso; PASCUTTI, PG
• Computational study of the solvation of protoporphyrin IX and its Fe 2+ complex. International Journal of Quantum Chemistry. Guizado, Teobaldo Cuya; da Rocha Pita, Samuel; Wanderley Louro, Sonia R; PASCUTTI, PG
• Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing. International Journal of Quantum Chemistry. da Rocha Pita, Samuel Silva; Fernandes, Tácio Vinício Amorim; Caffarena, Ernesto Raul; PASCUTTI, PG
• Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase. Lecture Notes in Computer Science (LNCS). GOMES, DEB; Lins, R D; PASCUTTI, PG; Straatsma, T P; Soares, A T

• Water solvent and local anesthetics: A computational study. International Journal of Quantum Chemistry. BERNARDI, RC; GOMES, DEB; PASCUTTI, PG; ITO, AS; Taft, CA; OTA, AT
• Density functional and molecular dynamics simulations of local anesthetics in 0.9% NaCl solution. Molecular Simulation. BERNARDI, RC; GOMES, DEB; ITO, AS; OTA, AT; PASCUTTI, PG; Taft, C

• Classical and quantum conformational analysis using Generalized Genetic Algorithm. Physica. A. MORET, M; PASCUTTI, PG; BISCH, P; MUNDIM, M; MUNDIM, K
• Molecular Dynamics Simulations Applied to the Study of Subtypes of HIV-1 Protease Common to Brazil, Africa, and Asia. Cell Biochemistry and Biophysics. Batista, Paulo R; Wilter, Alan; Durham, Elza HAB; PASCUTTI, PG
• Generalized simulated annealing applied to protein folding studies. Journal of Computational Chemistry. Agostini, Flavia P; Soares-Pinto, Diogo De O; Moret, Marcelo A; Osthoff, Carla; PASCUTTI, PG
• Theoretical studies on water-tetracaine interaction. International Journal of Quantum Chemistry. BERNARDI, RC; GOMES, DEB; PASCUTTI, PG; ITO, AS; OTA, AT
• Molecular dynamics of the interaction of Plasmodium falciparum and human serine hydroxymethyltransferase with 5-formyl-6-hydrofolic acid analogues: design of new potential antimalarials. Journal of the Brazilian Chemical Society. França, Tanos CC; Wilter, Alan; Ramalho, Teodorico C; PASCUTTI, PG; Figueroa-Villar, José D

• A three-dimensional structure of serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics. Biophysical Chemistry. FRANCA, T; PASCUTTI, PG; RAMALHO, T; FIGUEROAVILLAR, J
• Stochastic strategy to analyze protein folding. Physica. A. MORET, M; BISCH, P; NOGUEIRAJR, E; PASCUTTI, PG
• Structural analysis of Pla protein from Y. pestis: Docking and molecular dynamics of interactions with mammalian plasminogen system. FEBS Journal. SANTOS, ERDOS; PASCUTTI, PG
• The BioPAUÁ Project: A Portal for Molecular Dynamics Using Grid Environment. Lecture Notes in Computer Science. SILVA, AWSDA; PASCUTTI, PG; Osthoff, C; OLIVEIRA, C; GOMES, DEB; HILL, E; DARDENNE, LE; BARROS, PM; LOUREIRO, PAL; NOVAES, R
• Mapping of important residues in interface area of Pla protein from Yersinia pestis with mammalian Plasmin(ogen) by Molecular Dynamics simulations. European Biophysics Journal With Biophysics Letters. SANTOS, ERDOS; PASCUTTI, PG
• Binding mode of e-64 to Malaria and Chagas disease cysteine proteases. European Biophysics Journal With Biophysics Letters. GOMES, DEB; PASCUTTI, PG
• Peptide conformational search using Generalized Simulated Annealing method. European Biophysics Journal With Biophysics Letters. PASCUTTI, PG; AGOSTINI, FP; Osthoff, C; MUNDIM, KC; MORET, MA

• Nonspecific interaction forces at water-membrane interface by forced molecular dynamics simulations. Journal of Computational Chemistry. Lorenzo, Alicia C; PASCUTTI, PG; Bisch, Paulo M
• Molecular dynamics simulations of a DPPC bilayer with a GROMOS parameter set optimized for long alkanes. European Biophysics Journal. LOUREIRO, PA; Bisch, PM; PASCUTTI, PG
• A Grid Alternative Solution for Protein Folding Studies Applications. Revista Tecnologia da Informação. Agostini, FP; Osthoff, C; VASSALO, A; Soares-Pinto, DO; PASCUTTI, PG

• Molecular Modeling and Dynamics of the Sodium Channel Inactivation Gate. Biophysical Journal. SIROTA, F; PASCUTTI, PG; ANTENEODO, C
• New Stochastic Strategy to Analyze Helix Folding. Biophysical Journal. MORET, M; BISCH, PM; MUNDIM, KC; PASCUTTI, PG

• Multifractality, Levinthal paradox, and energy hypersurface. Physical Review E - Statistical Physics, Plasmas, Fluids and Related Interdisciplinary Topics. MORET, MA; PASCUTTI, PG; MUNDIM, KC; Bisch, PM; Nogueira, E
• Molecular dynamics of the sodium channel inactivation gate in a dielectric discontinuity medium. Biophysical Journal. LEITE, FS; PASCUTTI, PG; ANTENEODO, C

• Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation. Journal of Computational Chemistry. PASCUTTI, PG; Mundim, Kleber C; Ito, Amando S; Bisch, Paulo M
• Molecular dynamics simulation of alfa-melanocyte stimulating hormone in a water-membrane model interfaces. European Biophysics Journal. PASCUTTI, PG; EL-JAIK, LJ; MUNDIM, KC; ITO, AS; BISCH, PM

• Stochastic molecular optimization using generalized simulated annealing. Journal of Computational Chemistry. MORET, MA; PASCUTTI, PG; Bisch, PM; MUNDIM, KC

• Molecular Dynamics Simulations of Peptide-Membrane Interactions. Biophysical Journal. PASCUTTI, PG; CASSIANO, MM; ITO, AS; Bisch, PM

• Molecular dynamics of peptides at membrane-water interfaces. Progress in Biophysics and Molecular Biology. PASCUTTI, PG; AÊAS, EPG; ITO, AS; MUNDIM, KC; BISCH, PM

• On the contribution of electon transfer reactions to the quenching of triptophan fluorescence. Journal of Chemical Physics. GOLDMAN, C; PASCUTTI, PG; PIQUINI, P; ITO, AS
• Molecular Dynamics Simulations of Signal Sequences at a Membrane/Water Interface. JOURNAL OF PHYSICAL CHEMISTRY. AREAS, ELIZABETH PG; PASCUTTI, PG; SCHREIER, SHIRLEY; Mundim, Kleber C; Bisch, Paulo M

• Molecular dynamics at a cytoplasm/membrane interface of a signal sequence from an e.coli maltoporin. Brazilian Journal of Medical and Biological Research. ARÊAS, EPG; PASCUTTI, PG; SCHREIER, S; MUNDIM, KC; BISCH, PM

• EPR study of melanin-protein interaction: Photoinduced free radicals and progressive microwave power saturation. Journal of Photochemistry and Photobiology. B, Biology. PASCUTTI, PG; ITO, AS
• Kinetic studies of the photodecomposition of dipyridamole in solution: Interaction with lysophosphatidylcholine and bovine serum albumin. Spectrochimica Acta. Part A, Molecular Spectroscopy. BORISEVITCH, IOURIJ E; PASCUTTI, PG; TABAK, MARCEL