LMDM

Publicações

Lista gerada automaticamente a partir dos registros ORCID da coordenação do laboratório. Os trabalhos que aparecem nos dois perfis são unificados pelo DOI.

Atualizado em 2026-09-03 · Fonte: registros ORCID do laboratório

113 publicação(ões)

2026

  1. Virtual screening of compounds for the development of thyroid hormone analogues for potential application in cardiac regeneration

    de Oliveira Filho, José de Anchieta; Chaves, Elton José Ferreira; Pascutti, Pedro Geraldo; de Morais Gomes, Enéas Ricardo

    Journal of Computer-Aided Molecular Design, 40(1)2026 Artigo

    10.1007/s10822-026-00787-5

2025

  1. New dimensions in acidocalcisome research: the potential of cryo-EM to uncover novel aspects of protozoan parasite physiology

    Ingrid Augusto; Moara Lemos; Wendell Girard-Dias; José de Anchieta Oliveira Filho; Pedro G. Pascutti; Wanderley de Souza; Kildare Miranda

    mBio, 16(5)2025 Artigo

    10.1128/mbio.01662-24

  2. RND/HAE-1 members in the Pseudomonadota phylum: exploring multidrug resistance

    Vinnícius Machado Schelk Gomes; Ana Carolina Silva Bulla; Pedro Henrique Monteiro Torres; Manuela Leal da Silva

    Biophysical Reviews, 17(2), 687-6992025 Artigo

    10.1007/s12551-025-01297-8

  3. The discovery of a new uncompetitive inhibitor of nucleoside hydrolase from Leishmania donovani

    Marina A. Alves; Thamires R. Machado; Luis Gabriel V. Gelves; Renata B. Lacerda; Rosemberg O. Soares; Pedro G. Pascutti; Carlos Mauricio R. Sant’Anna; François G. Noël; Fanny N. Costa; Fabio F. Ferreira; Luzineide W. Tinoco; Lidia M. Lima

    Bioorganic Chemistry, 156, 1082092025 Artigo

    10.1016/j.bioorg.2025.108209

  4. Immunolocalization and 3D modeling of three unique proteins belonging to the costa of Tritrichomonas foetus

    Paula Terra Bandeira; Camila Rodrigues Chaves; Pedro Henrique Monteiro Torres; Wanderley de Souza

    Parasitology Research, 124(3)2025 Artigo

    10.1007/s00436-025-08466-4

2024

  1. Three Decades of Targeting Falcipains to Develop Antiplasmodial Agents: What have we Learned and What can be Done Next?

    Jorge Enrique Hernández González; Emir Salas-Sarduy; Lilian Hernández Alvarez; Pedro Alberto Valiente; Raghuvir Krishnaswamy Arni; Pedro Geraldo Pascutti

    Current Medicinal Chemistry, 31(16), 2234-22632024 Artigo

    10.2174/0929867331666230913165219

  2. Insights into nucleoside hydrolase from Leishmania donovani inhibition: A new bioaffinity chromatography-based screening assay and docking studies

    Camila Anchau Wegermann; Evelyn Santana Bezerra; Isabella Gomes de Macedo Sant'Anna; Pamella Christina Ortega De Oliveira; Rodrigo da Costa Silva; Thamires Rocco Machado; Luzineide Wanderley Tinoco; Maria Cecília Bastos Vieira de Souza; Pedro Pascutti; Fernanda da Costa Santos Boechat; Marcela Cristina de Moraes

    Bioorganic Chemistry, 146, 1073022024 Artigo

    10.1016/j.bioorg.2024.107302

  3. Gene Expression and Prognostic Value of NADPH Oxidase Enzymes in Breast Cancer

    Andressa de Vasconcelos e Souza; Caroline Coelho de Faria; Leonardo Matta Pereira; Andrea Claudia Freitas Ferreira; Pedro Henrique Monteiro Torres; Rodrigo Soares Fortunato

    International Journal of Molecular Sciences, 25(6), 34642024 Artigo

    10.3390/ijms25063464

2023

  1. Structure-based discovery of novel cruzain inhibitors with distinct trypanocidal activity profiles

    Viviane Corrêa Santos; Paulo Gaio Leite; Lucianna Helene Santos; Pedro Geraldo Pascutti; Peter Kolb; Fabiana Simão Machado; Rafaela Salgado Ferreira

    European Journal of Medicinal Chemistry, 257, 1154982023 Artigo

    10.1016/j.ejmech.2023.115498

  2. A spatially resolved elemental nanodomain organization within acidocalcisomes in Trypanosoma cruzi

    Wendell Girard-Dias; Ingrid Augusto; Tácio V. A. Fernandes; Pedro G. Pascutti; Wanderley de Souza; Kildare Miranda

    Proceedings of the National Academy of Sciences, 120(16)2023 Artigo

    10.1073/pnas.2300942120

2022

  1. Staphylococcus aureus Exfoliative Toxin E, Oligomeric State and Flip of P186: Implications for Its Action Mechanism

    Carolina Gismene; Jorge Enrique Hernández González; Angela Rocio Niño Santisteban; Andrey Fabricio Ziem Nascimento; Lucas dos Santos Cunha; Fábio Rogério de Moraes; Cristiano Luis Pinto de Oliveira; Caio C. Oliveira; Paola Jocelan Scarin Provazzi; Pedro Geraldo Pascutti; Raghuvir Krishnaswamy Arni; Ricardo Barros Mariutti

    International Journal of Molecular Sciences, 23(17), 98572022 Artigo

    10.3390/ijms23179857

  2. Genetic diversity of the melanocortin-1 receptor in an admixed population of Rio de Janeiro: Structural and functional impacts of Cys35Tyr variant

    Vanessa Neitzke-Montinelli; Priscila da Silva Figueiredo Celestino Gomes; Pedro G. Pascutti; Rodrigo S. Moura-Neto; Rosane Silva

    PLOS ONE, 17(4), e02672862022 Artigo

    10.1371/journal.pone.0267286

  3. Chalcones from Angelica keiskei (ashitaba) inhibit key Zika virus replication proteins

    Mottin, Melina; Caesar, Lindsay K.; Brodsky, David; Mesquita, Nathalya C.M.R.; de Oliveira, Ketllyn Zagato; Noske, Gabriela Dias; Sousa, Bruna K.P.; Ramos, Paulo R.P.S.; Jarmer, Hannah; Loh, Bonnie; Zorn, Kimberley M.; Foil, Daniel H.; Torres, Pedro M.; Guido, Rafael V.C.; Oliva, Glaucius; Scholle, Frank; Ekins, Sean; Cech, Nadja B.; Andrade, Carolina H.; Laster, Scott M.

    Bioorganic Chemistry, 120, 1056492022 Artigo

    10.1016/j.bioorg.2022.105649

2021

  1. COSMIC Cancer Gene Census 3D database: understanding the impacts of mutations on cancer targets

    Alsulami, Ali F; Torres, Pedro H M; Moghul, Ismail; Arif, Sheikh Mohammed; Chaplin, Amanda K; Vedithi, Sundeep Chaitanya; Blundell, Tom L

    Briefings in Bioinformatics, 22(6)2021 Artigo

    10.1093/bib/bbab220

  2. 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

    Journal of Computer-Aided Molecular Design, 35(10), 1067-10792021 Artigo

    10.1007/s10822-021-00420-7

  3. A novel receptor for platelet‐activating factor and lysophosphatidylcholine in Trypanosoma cruzi

    Felipe S. Coelho; Mauricio M. Oliveira; Danielle P. Vieira; Pedro H. M. Torres; Isabel C. F. Moreira; Erica S. Martins‐Duarte; Inês C. Gonçalves; Adriana Cabanelas; Pedro G. Pascutti; Stenio P. Fragoso; Angela H. Lopes

    Molecular Microbiology, 116(3), 890-9082021 Artigo

    10.1111/mmi.14778

  4. The p38 MAPK Inhibitors and Their Role in Inflammatory Diseases

    Thamires R. Machado; Thayná R. Machado; Pedro G. Pascutti

    ChemistrySelect, 6(23), 5729-57422021 Artigo

    10.1002/slct.202100406

  5. ProtCHOIR: a tool for proteome-scale generation of homo-oligomers

    Torres, Pedro H M; Rossi, Artur D; Blundell, Tom L

    Briefings in Bioinformatics, 22(6)2021 Artigo

    10.1093/bib/bbab182

  6. Structure-Guided Computational Approaches to Unravel Druggable Proteomic Landscape of Mycobacterium leprae

    Vedithi, Sundeep Chaitanya; Malhotra, Sony; Acebrón-García-de-Eulate, Marta; Matusevicius, Modestas; Torres, Pedro Henrique Monteiro; Blundell, Tom L.

    Frontiers in Molecular Biosciences, 82021 Artigo

    10.3389/fmolb.2021.663301

  7. Improving Blind Docking in DOCK6 through an Automated Preliminary Fragment Probing Strategy

    Paula Jofily; Pedro G. Pascutti; Pedro H. M. Torres

    Molecules, 26(5), 12242021 Artigo

    10.3390/molecules26051224

  8. SARS-CoV-2 3D database: understanding the coronavirus proteome and evaluating possible drug targets.

    Alsulami, Ali F; Thomas, Sherine E; Jamasb, Arian R; Beaudoin, Christopher A; Moghul, Ismail; Bannerman, Bridget; Copoiu, Liviu; Vedithi, Sundeep Chaitanya; Torres, Pedro; Blundell, Tom L

    Briefings in bioinformatics, 22(2), 769-7802021 Artigo

    10.1093/bib/bbaa404

  9. Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.

    Mendes, Vitor; Green, Simon R.; Evans, Joanna C.; Hess, Jeannine; Blaszczyk, Michal; Spry, Christina; Bryant, Owain; Cory-Wright, James; Chan, Daniel S-H.; Torres, Pedro H. M.; Wang, Zhe; Nahiyaan, Navid; O’Neill, Sandra; Damerow, Sebastian; Post, John; Bayliss, Tracy; Lynch, Sasha L.; Coyne, Anthony G.; Ray, Peter C.; Abell, Chris; Rhee, Kyu Y.; Boshoff, Helena I. M.; Barry, Clifton E.; Mizrahi, Valerie; Wyatt, Paul G.; Blundell, Tom L.

    Nature communications, 12(1)2021 Artigo

    10.1038/s41467-020-20224-x

  10. Enzymatic and structural properties of human glutamine:fructose-6-phosphate amidotransferase 2 (hGFAT2)

    Isadora A. Oliveira; Diego Allonso; Tácio V.A. Fernandes; Daniela M.S. Lucena; Gustavo T. Ventura; Wagner Barbosa Dias; Ronaldo S. Mohana-Borges; Pedro G. Pascutti; Adriane R. Todeschini

    Journal of Biological Chemistry, 296, 1001802021 Artigo

    10.1074/jbc.ra120.015189

  11. Predicted structural mimicry of spike receptor-binding motifs from highly pathogenic human coronaviruses

    Christopher A. Beaudoin; Arian R. Jamasb; Ali F. Alsulami; Liviu Copoiu; Andries J. van Tonder; Sharif Hala; Bridget P. Bannerman; Sherine E. Thomas; Sundeep Chaitanya Vedithi; Pedro H.M. Torres; Tom L. Blundell

    Computational and Structural Biotechnology Journal, 19, 3938-39532021 Artigo

    10.1016/j.csbj.2021.06.041

  12. Computational study on the allosteric mechanism of Leishmania major IF4E-1 by 4E-interacting protein-1: Unravelling the determinants of m7GTP cap recognition

    Lilian Hernández-Alvarez; Antonio B Oliveira Jr; Jorge Enrique Hernández-González; Jorge Chahine; Pedro Geraldo Pascutti; Alexandre Suman de Araujo; Fátima Pereira de Souza

    Computational and Structural Biotechnology Journal, 19, 2027-20442021 Artigo

    10.1016/j.csbj.2021.03.036

2020

  1. Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase

    de Souza, Luana G.; Moraes, Paula F.; Leão, Raquel A.C.; Costa, Paulo R.R.; Soares, Rosemberg O.; Pascutti, Pedro G.; Figueroa-Villar, Jose D.; Rennó, Magdalena N.

    Computational Biology and Chemistry, 87, 1072932020 Artigo

    10.1016/j.compbiolchem.2020.107293

  2. Physicochemical and structural properties of lunasin revealed by spectroscopic, chromatographic and molecular dynamics approaches

    Alves de Souza, Stephanny Miranda; Fernandes, Tácio Vinício Amorim; Kalume, Dário Eluan; T R Lima, Luís Maurício; Pascutti, Pedro Geraldo; de Souza, Theo Luiz Ferraz

    Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, 1868(8), 1404402020 Artigo

    10.1016/j.bbapap.2020.140440

  3. Water Bridges Play a Key Role in Affinity and Selectivity for Malarial Protease Falcipain-2

    Hernández González, Jorge Enrique; Hernández Alvarez, Lilian; Leite, Vitor B. P.; Pascutti, Pedro Geraldo

    Journal of Chemical Information and Modeling, 60(11), 5499-55122020 Artigo

    10.1021/acs.jcim.0c00294

  4. Pisum sativum Defensin 1 Eradicates Mouse Metastatic Lung Nodules from B16F10 Melanoma Cells

    Amaral, Virginia Sara Grancieri do; Santos, Stephanie Alexia Cristina Silva; de Andrade, Paula Cavalcante; Nowatzki, Jenifer; Júnior, Nilton Silva; de Medeiros, Luciano Neves; Gitirana, Lycia Brito; Pascutti, Pedro Geraldo; Almeida, Vitor H.; Monteiro, Robson Q.; Kurtenbach, Eleonora

    International Journal of Molecular Sciences, 21(8), 26622020 Artigo

    10.3390/ijms21082662

  5. The Genome3D Consortium for Structural Annotations of Selected Model Organisms

    Waman, Vaishali P.; Blundell, Tom L.; Buchan, Daniel W. A.; Gough, Julian; Jones, David; Kelley, Lawrence; Murzin, Alexey; Pandurangan, Arun Prasad; Sillitoe, Ian; Sternberg, Michael; Torres, Pedro; Orengo, Christine

    Methods in Molecular Biology, 27-672020 Capítulo de livro

    10.1007/978-1-0716-0708-4_3

2019

  1. ProCarbDB: a database of carbohydrate-binding proteins

    Copoiu, Liviu; Torres, Pedro H M; Ascher, David B; Blundell, Tom L; Malhotra, Sony

    Nucleic Acids Research, 48(D1), D368-D3752019 Artigo

    10.1093/nar/gkz860

  2. Key Topics in Molecular Docking for Drug Design

    Pedro H. M. Torres; Ana C. R. Sodero; Paula Jofily; Floriano P. Silva-Jr

    International Journal of Molecular Sciences, 20(18), 45742019 Artigo

    10.3390/ijms20184574

  3. Prediction of Noncompetitive Inhibitor Binding Mode Reveals Promising Site for Allosteric Modulation of Falcipain-2

    Hernández González, Jorge Enrique; Hernández Alvarez, Lilian; Pascutti, Pedro Geraldo; Leite, Vitor B. P.

    The Journal of Physical Chemistry B, 123(34), 7327-73422019 Artigo

    10.1021/acs.jpcb.9b05021

  4. Analysis of metabolic pathways in mycobacteria to aid drug-target identification

    Bridget P. Bannerman; Sundeep C. Vedithi; Jorge Júlvez; Pedro Torres; Vaishali P. Waman; Asma Munir; Vitor Mendes; Sony Malhotra; Marcin J. Skwark; Stephen G. Oliver; Tom L. Blundell

    2019 Preprint

    10.1101/535856

  5. Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach

    Hernández Alvarez, Lilian; Barreto Gomes, Diego Enry; Hernández González, Jorge Enrique; Pascutti, Pedro Geraldo

    PLOS ONE, 14(1), e02112272019 Artigo

    10.1371/journal.pone.0211227

  6. The Molecular Organization of Human cGMP Specific Phosphodiesterase 6 (PDE6): Structural Implications of Somatic Mutations in Cancer and Retinitis Pigmentosa

    Maryam, Arooma; Vedithi, Sundeep Chaitanya; Khalid, Rana Rehan; Alsulami, Ali F.; Torres, Pedro Henrique Monteiro; Siddiqi, Abdul Rauf; Blundell, Tom L.

    Computational and Structural Biotechnology Journal, 17, 378-3892019 Artigo

    10.1016/j.csbj.2019.03.004

  7. Mabellini: a genome-wide database for understanding the structural proteome and evaluating prospective antimicrobial targets of the emerging pathogen Mycobacterium abscessus

    Skwark, Marcin J; Torres, Pedro H M; Copoiu, Liviu; Bannerman, Bridget; Floto, R Andres; Blundell, Tom L

    Database, 20192019 Artigo

    10.1093/database/baz113

2018

  1. Identification of (4-(9H-fluoren-9-yl) piperazin-1-yl) methanone derivatives as falcipain 2 inhibitors active against Plasmodium falciparum cultures

    Hernández-González, Jorge E.; Salas-Sarduy, Emir; Hernández Ramírez, Luisa F.; Pascual, María J.; Álvarez, Diego E.; Pabón, Adriana; Leite, Vitor B.P.; Pascutti, Pedro G.; Valiente, Pedro A.

    Biochimica et Biophysica Acta (BBA) - General Subjects, 1862(12), 2911-29232018 Artigo

    10.1016/j.bbagen.2018.09.015

  2. The A–Z of Zika drug discovery

    Melina Mottin; Joyce V.V.B. Borba; Rodolpho C. Braga; Pedro H.M. Torres; Matheus C. Martini; Jose Luiz Proenca-Modena; Carla C. Judice; Fabio T.M. Costa; Sean Ekins; Alexander L. Perryman; Carolina Horta Andrade

    Drug Discovery Today, 23(11), 1833-18472018 Artigo

    10.1016/j.drudis.2018.06.014

  3. 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

    Journal of Computer-Aided Molecular Design, 32(5), 591-6052018 Artigo

    10.1007/s10822-018-0112-3

  4. Genomic and structural features of the yellow fever virus from the 2016–2017 Brazilian outbreak

    Mariela Martínez Gómez; Filipe Vieira Santos de Abreu; Alexandre Araujo Cunha dos Santos; Iasmim Silva de Mello; Marta Pereira Santos; Ieda Pereira Ribeiro; Anielly Ferreira-de-Brito; Rafaella Moraes de Miranda; Marcia Gonçalves de Castro; Mario Sergio Ribeiro; Roberto da Costa Laterrière Junior; Shirlei Ferreira Aguiar; Guilherme Louzada Silva Meira; Deborah Antunes; Pedro Henrique Monteiro Torres; Daiana Mir; Ana Carolina Paulo Vicente; Ana Carolina Ramos Guimarães; Ernesto Raul Caffarena; Gonzalo Bello; Ricardo Lourenço-de-Oliveira; Myrna Cristina Bonaldo

    Journal of General Virology, 99(4), 536-5482018 Artigo

    10.1099/jgv.0.001033

  5. Computational drug discovery for the Zika virus

    Mottin, M.; Borba, J.V.V.B.; Melo-Filho, C.C.; Neves, B.J.; Muratov, E.; Torres, P.H.M.; Braga, R.C.; Perryman, A.; Ekins, S.; Andrade, C.H.

    Brazilian Journal of Pharmaceutical Sciences, 54(spe)2018 Artigo

    10.1590/s2175-97902018000001002

2017

  1. Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships

    Hernández González, Jorge Enrique; Hernández Alvarez, Lilian; Pascutti, Pedro Geraldo; Valiente, Pedro A.

    Proteins: Structure, Function, and Bioinformatics, 85(9), 1666-16832017 Artigo

    10.1002/prot.25322

  2. Insights into cytochrome bc 1 complex binding mode of antimalarial 2-hydroxy-1,4-naphthoquinones through molecular modelling

    Renno Sodero, Ana Carolina; Abrahim-Vieira, Barbara; Monteiro Torres, Pedro Henrique; Pascutti, Pedro Geraldo; Garcia, Celia R. S.; Ferreira, Vitor Francisco; da Rocha, David Rodrigues; Ferreira, Sabrina Baptista; Silva-, Floriano Paes, Jr.

    Memórias do Instituto Oswaldo Cruz, 112(4), 299-3082017 Artigo

    10.1590/0074-02760160417

2016

  1. Molecular dynamics simulations of the free and inhibitor-bound cruzain systems in aqueous solvent: insights on the inhibition mechanism in acidic pH

    Hoelz, L.V.B.; Leal, V.F.; Rodrigues, C.R.; Pascutti, P.G.; Albuquerque, M.G.; Muri, E.M.F.; Dias, L.R.S.

    Journal of Biomolecular Structure and Dynamics, 34(9), 1969-19782016 Artigo

    10.1080/07391102.2015.1100139

  2. Dataset showing the impact of the protonation states on molecular dynamics of HIV protease

    Soares, Rosemberg O.; Torres, Pedro H.M.; da Silva, Manuela L.; Pascutti, Pedro G.

    Data in Brief, 8, 1144-11502016 Artigo

    10.1016/j.dib.2016.07.040

  3. Unraveling HIV protease flaps dynamics by Constant pH Molecular Dynamics simulations

    Soares, Rosemberg O.; Torres, Pedro H.M.; da Silva, Manuela L.; Pascutti, Pedro G.

    Journal of Structural Biology, 195(2), 216-2262016 Artigo

    10.1016/j.jsb.2016.06.006

  4. Insight on Mutation-Induced Resistance from Molecular Dynamics Simulations of the Native and Mutated CSF-1R and KIT

    Da Silva Figueiredo Celestino Gomes, Priscila; Chauvot De Beauchêne, Isaure; Panel, Nicolas; Lopez, Sophie; De Sepulveda, Paulo; Geraldo Pascutti, Pedro; Solary, Eric; Tchertanov, Luba

    PLOS ONE, 11(7), e01601652016 Artigo

    10.1371/journal.pone.0160165

  5. Non-competitive inhibitor of nucleoside hydrolase from Leishmania donovani identified by fragment-based drug discovery

    Alves, M. A.; Nirma, C.; Moreira, M. M.; Soares, R. O.; Pascutti, P. G.; Noël, F.; Costa, P. R. R.; Sant'Anna, C. M. R.; Barreiro, E. J.; Lima, L. M.; Tinoco, L. W.

    RSC Advances, 6(90), 87738-877442016 Artigo

    10.1039/c6ra15143d

  6. Compound profiling and 3D-QSAR studies of hydrazone derivatives with activity against intracellular Trypanosoma cruzi

    Costa, Livia Bandeira; de Oliveira Cardoso, Marcos Verssimo; de Oliveira Filho, Gevanio Bezerra; Teixeira de Moraes Gomes, Paulo Andre; Pontes Espindola, Jose Wanderlan; de Jesus Silva, Thays Gabrielle; Monteiro Torres, Pedro Henrique; Silva Junior, Floriano Paes; Martin, Julio; Bressan Queiroz de Figueiredo, Regina Celia; Lima Leite, Ana Cristina

    Bioorganic and Medicinal Chemistry, 24(8), 1608-16182016 Artigo

    10.1016/j.bmc.2016.02.027

  7. Alternative Model for RND-Type Efflux Pump

    Torres, P.H.M.; Pascutti, P.G.; Bisch, P.M.; Da Silva, M.L.

    Journal of the Brazilian Chemical Society2016 Artigo

    10.5935/0103-5053.20160125

2015

  1. Insights into the Interactions of Fasciola hepatica Cathepsin L3 with a Substrate and Potential Novel Inhibitors through In Silico Approaches

    Hernández Alvarez, Lilian; Naranjo Feliciano, Dany; Hernández González, Jorge Enrique; de Oliveira Soares, Rosemberg; Barreto Gomes, Diego Enry; Pascutti, Pedro Geraldo

    PLOS Neglected Tropical Diseases, 9(5), e00037592015 Artigo

    10.1371/journal.pntd.0003759

  2. Allosteric regulation of the Plasmodium falciparum cysteine protease falcipain-2 by heme

    Marques, Adriana Fonseca; Gomes, Priscila S.F.C.; Oliveira, Pedro L.; Rosenthal, Philip J.; Pascutti, Pedro G.; Lima, Luis Mauricio T.R.

    Archives of Biochemistry and Biophysics, 573, 92-992015 Artigo

    10.1016/j.abb.2015.03.007

  3. Compendium of Medicinal Chemistry

    2015 Capítulo de livro

2014

  1. Structural and Functional Analysis of a Platelet-Activating Lysophosphatidylcholine of Trypanosoma cruzi

    Gazos-Lopes, Felipe; Oliveira, Mauricio M.; Hoelz, Lucas V. B.; Vieira, Danielle P.; Marques, Alexandre F.; Nakayasu, Ernesto S.; Gomes, Marta T.; Salloum, Nasim G.; Pascutti, Pedro G.; Souto-Padrón, Thaïs; Monteiro, Robson Q.; Lopes, Angela H.; Almeida, Igor C.

    PLoS Neglected Tropical Diseases, 8(8), e30772014 Artigo

    10.1371/journal.pntd.0003077

  2. Differential Effects of CSF-1R D802V and KIT D816V Homologous Mutations on Receptor Tertiary Structure and Allosteric Communication

    Da Silva Figueiredo Celestino Gomes, Priscila; Panel, Nicolas; Laine, Elodie; Pascutti, Pedro Geraldo; Solary, Eric; Tchertanov, Luba

    PLoS ONE, 9(5), e975192014 Artigo

    10.1371/journal.pone.0097519

  3. Conformational Changes in Human Hsp70 Induced by High Hydrostatic Pressure Produce Oligomers with ATPase Activity but without Chaperone Activity

    Araujo, Thaı́s L. S.; Borges, Julio Cesar; Ramos, Carlos H.; Meyer-Fernandes, José Roberto; Oliveira Júnior, Reinaldo S.; Pascutti, Pedro G.; Foguel, Debora; Palhano, Fernando L.

    Biochemistry, 53(18), 2884-28892014 Artigo

    10.1021/bi500004q

  4. Anti-Prion Activity of a Panel of Aromatic Chemical Compounds: In Vitro and In Silico Approaches

    Ferreira, Natalia C.; Marques, Icaro A.; Conceição, Wesley A.; Macedo, Bruno; Machado, Clarice S.; Mascarello, Alessandra; Chiaradia-Delatorre, Louise Domeneghini; Yunes, Rosendo Augusto; Nunes, Ricardo José; Hughson, Andrew G.; Raymond, Lynne D.; Pascutti, Pedro G.; Caughey, Byron; Cordeiro, Yraima

    PLoS ONE, 9(1), e845312014 Artigo

    10.1371/journal.pone.0084531

  5. New treatments for Chagas disease and the relationship between chagasic patients and cancers

    Seiji Morais, Viviane M. de Oliveira

    Cancer Research Journal, 2(6), 112014 Artigo

    10.11648/j.crj.s.2014020601.12

  6. Impact of M36I polymorphism on the interaction of HIV-1 protease with its substrates: insights from molecular dynamics

    Costa, Mauricio GS; Benetti-Barbosa, Técio G; Desdouits, Nathan; Blondel, Arnaud; Bisch, Paulo M; Pascutti, Pedro G; Batista, Paulo R

    BMC Genomics, 15(S7)2014 Artigo

    10.1186/1471-2164-15-s7-s5

2013

  1. Structural analysis of Pla protein from the biological warfare agentYersinia pestis: docking and molecular dynamics of interactions with the mammalian plasminogen system

    Ruback, Eduardo; Lobo, Leandro Araujo; França, Tanos Celmar Costa; Pascutti, Pedro Geraldo

    Journal of Biomolecular Structure and Dynamics, 31(5), 477-4842013 Artigo

    10.1080/07391102.2012.703072

  2. G protein-coupled receptors,Receptores acoplados à proteína g

    Hoelz, L.V.B.; De Freitas, G.B.L.; Torres, P.H.M.; Fernandes, T.V.A.; Albuquerque, M.G.; Da Silva, J.F.M.; Pascutti, P.G.; De Alencastro, R.B.

    Revista Virtual de Quimica, 5(5)2013 Artigo

    10.5935/1984-6835.20130071

2012

  1. The Structural Dynamics of the Flavivirus Fusion Peptide–Membrane Interaction

    Mendes, Ygara S.; Alves, Nathalia S.; Souza, Theo L. F.; Sousa, Ivanildo P.; Bianconi, M. Lucia; Bernardi, Rafael C.; Pascutti, Pedro G.; Silva, Jerson L.; Gomes, Andre M. O.; Oliveira, Andréa C.

    PLoS ONE, 7(10), e475962012 Artigo

    10.1371/journal.pone.0047596

  2. Molecular Dynamics Simulations of Peptide Inhibitors Complexed WithTrypanosoma cruziTrypanothione Reductase

    Da Rocha Pita, Samuel Silva; Batista, Paulo Ricardo; Albuquerque, Magaly Girão; Pascutti, Pedro Geraldo

    Chemical Biology & Drug Design, 80(4), 561-5712012 Artigo

    10.1111/j.1747-0285.2012.01429.x

  3. GSAFold: A new application of GSA to protein structure prediction

    Melo, Marcelo C. R.; Bernardi, Rafael C.; Fernandes, Tácio V. A.; Pascutti, Pedro G.

    Proteins: Structure, Function, and Bioinformatics, 80(9), 2305-23102012 Artigo

    10.1002/prot.24120

  4. 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

    Bernardi, Rafael C.; Pascutti, Pedro G.

    Journal of Chemical Theory and Computation, 8(7), 2197-22032012 Artigo

    10.1021/ct300213u

  5. The role of helices 5 and 6 on the human β1-adrenoceptor activation mechanism

    Hoelz, Lucas V.B.; Ribeiro, André A.S.T.; Bernardi, Rafael C.; Horta, Bruno A.C.; Albuquerque, Magaly G.; da Silva, Joaquim F.M.; Pascutti, Pedro G.; de Alencastro, Ricardo B.

    Molecular Simulation, 38(3), 236-2402012 Artigo

    10.1080/08927022.2011.616501

2011

  1. Conformational Variability of Organophosphorus Hydrolase upon Soman and Paraoxon Binding

    Gomes, Diego E. B.; Lins, Roberto D.; Pascutti, Pedro G.; Lei, Chenghong; Soares, Thereza A.

    The Journal of Physical Chemistry B, 115(51), 15389-153982011 Artigo

    10.1021/jp208787g

  2. Structural analysis of the N-terminal fragment of the antiangiogenic protein endostatin: A molecular dynamics study

    Monteiro Torres, Pedro Henrique; Limaverde Soares Costa Sousa, Gabriel; Pascutti, Pedro Geraldo

    Proteins: Structure, Function, and Bioinformatics, 79(9), 2684-26922011 Artigo

    10.1002/prot.23096

  3. Dynamical behaviour of the human β1-adrenoceptor under agonist binding

    Hoelz, Lucas V.B.; Bernardi, Rafael C.; Horta, Bruno A.C.; Araújo, Jocley Q.; Albuquerque, Magaly G.; da Silva, Joaquim F.M.; Pascutti, Pedro G.; de Alencastro, Ricardo B.

    Molecular Simulation, 37(11), 907-9132011 Artigo

    10.1080/08927022.2011.572167

  4. Free Energy Profiles along Consensus Normal Modes Provide Insight into HIV-1 Protease Flap Opening

    Batista, Paulo R.; Pandey, Gaurav; Pascutti, Pedro G.; Bisch, Paulo M.; Perahia, David; Robert, Charles H.

    Journal of Chemical Theory and Computation, 7(8), 2348-23522011 Artigo

    10.1021/ct200237u

  5. Molecular dynamics simulations and QM/MM studies of the reactivation by 2-PAM of tabun inhibited human acethylcolinesterase

    Gonçalves, Arlan da Silva; França, Tanos C. C.; Figueroa-Villar, José D.; Pascutti, Pedro G.

    Journal of the Brazilian Chemical Society, 22(1), 155-1652011 Artigo

    10.1590/s0103-50532011000100021

  6. High temperatures enhance cooperative motions between CBM and catalytic domains of a thermostable cellulase: mechanism insights from essential dynamics

    Batista, Paulo Ricardo; de Souza Costa, Mauricio Garcia; Pascutti, Pedro Geraldo; Bisch, Paulo Mascarello; de Souza, Wanderley

    Physical Chemistry Chemical Physics, 13(30), 137092011 Artigo

    10.1039/c0cp02697b

  7. Computational Perspectives into Plasmepsins Structure—Function Relationship: Implications to Inhibitors Design

    Gil L., Alejandro; Valiente, Pedro A.; Pascutti, Pedro G.; Pons, Tirso

    Journal of Tropical Medicine, 2011, 1-152011 Artigo

    10.1155/2011/657483

2010

  1. How does heparin prevent the pH inactivation of cathepsin B? Allosteric mechanism elucidated by docking and molecular dynamics

    Costa, Mauricio GS; Batista, Paulo R; Shida, Cláudio S; Robert, Charles H; Bisch, Paulo M; Pascutti, Pedro G

    BMC Genomics, 11(S5)2010 Artigo

    10.1186/1471-2164-11-s5-s5

  2. New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes

    Valiente, Pedro A.; Gil L., Alejandro; Batista, Paulo R.; Caffarena, Ernesto R.; Pons, Tirso; Pascutti, Pedro G

    Journal of Computational Chemistry, 31(15), 2723-27342010 Artigo

    10.1002/jcc.21566

  3. 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

    de Souza, Theo Luiz Ferraz; Sanches, Daniel; Gonçalves, Rafael Braga; da RochaPita, Samuel Silva; Pascutti, Pedro Geraldo; Bianconi, M. Lucia; de Almeida, Fabio Ceneviva Lacerda; Silva, Jerson L.; de Oliveira, Andréa Cheble

    Biophysical Chemistry, 152(1-3), 99-1082010 Artigo

    10.1016/j.bpc.2010.08.005

  4. Understanding the HIV-1 protease nelfinavir resistance mutation D30N in subtypes B and C through molecular dynamics simulations

    Soares, Rosemberg O.; Batista, Paulo R.; Costa, Mauricio G.S.; Dardenne, Laurent E.; Pascutti, Pedro G.; Soares, Marcelo A.

    Journal of Molecular Graphics and Modelling, 29(2), 137-1472010 Artigo

    10.1016/j.jmgm.2010.05.007

  5. Self-affine analysis of protein energy

    Figueirêdo, P.H.; Moret, M.A.; Pascutti, P.G.; Nogueira, E.; Coutinho, S.

    Physica A: Statistical Mechanics and its Applications, 389(13), 2682-26862010 Artigo

    10.1016/j.physa.2010.03.021

  6. The Role of Nonbonded Interactions in the Conformational Dynamics of Organophosphorous Hydrolase Adsorbed onto Functionalized Mesoporous Silica Surfaces

    Gomes, Diego E. B.; Lins, Roberto D.; Pascutti, Pedro G.; Lei, Chenghong; Soares, Thereza A.

    The Journal of Physical Chemistry B, 114(1), 531-5402010 Artigo

    10.1021/jp9083635

  7. Design, docking studies and molecular dynamics of new potential selective inhibitors ofPlasmodium falciparumserine hydroxymethyltransferase

    da Silva, Manuela Leal; da Silva Gonçalves, Arlan; Ricardo Batista, Paulo; Figueroa-Villar, José Daniel; Pascutti, Pedro Geraldo; França, Tanos Celmar Costa

    Molecular Simulation, 36(1), 5-142010 Artigo

    10.1080/08927020903051580

  8. Solvation of anionic water-soluble porphyrins: A computational study

    Guizado, Teobaldo R. Cuya; Louro, Sonia R. W.; Pascutti, Pedro G.; Anteneodo, Celia

    International Journal of Quantum Chemistry, 110(11), 2094-21002010 Artigo

    10.1002/qua.22700

  9. Consensus modes, a robust description of protein collective motions from multiple-minima normal mode analysis—application to the HIV-1 protease

    Batista, Paulo Ricardo; Robert, Charles Herbert; Maréchal, Jean-Didier; Hamida-Rebaï, Meriam Ben; Pascutti, Pedro Geraldo; Bisch, Paulo Mascarello; Perahia, David

    Physical Chemistry Chemical Physics, 12(12), 28502010 Artigo

    10.1039/b919148h

  10. Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods

    Gonçalves, Arlan da Silva; França, Tanos C. C.; Figueroa-Villar, José D.; Pascutti, Pedro G.

    Journal of the Brazilian Chemical Society, 21(1), 179-1842010 Artigo

    10.1590/s0103-50532010000100025

2009

  1. Self-similarity and protein compactness

    Moret, M. A.; Santana, M. C.; Zebende, G. F.; Pascutti, P. G.

    Physical Review E, 80(4)2009 Artigo

    10.1103/physreve.80.041908

  2. Molecular dynamics study of biomembrane/local anesthetics interactions

    Bernardi, R.C.; Gomes, D.E.B.; Gobato, R.; Taft, C.A.; Ota, A.T.; Pascutti, P.G.

    Molecular Physics, 107(14), 1437-14432009 Artigo

    10.1080/00268970902926238

  3. Dissociation of molecular aggregates under high hydrostatic pressure: the influence of water structure on Benzene cluster solubility

    Gonçalves, Arlan S.; Caffarena, Ernesto R.; Pascutti, Pedro G.

    Journal of the Brazilian Chemical Society, 20(7), 1227-12342009 Artigo

    10.1590/s0103-50532009000700005

2008

  1. Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations

    Valiente, Pedro A.; Batista, Paulo R.; Pupo, Amaury; Pons, Tirso; Valencia, Alfonso; Pascutti, Pedro G.

    Proteins: Structure, Function, and Bioinformatics, 73(2), 440-4572008 Artigo

    10.1002/prot.22068

  2. Studies of molecular docking between fibroblast growth factor and heparin using generalized simulated annealing

    da Rocha Pita, Samuel Silva; Fernandes, Tácio Vinício Amorim; Caffarena, Ernesto Raul; Pascutti, Pedro Geraldo

    International Journal of Quantum Chemistry, 108(13), 2608-26142008 Artigo

    10.1002/qua.21731

  3. Computational study of the solvation of protoporphyrin IX and its Fe2+complex

    Guizado, Teobaldo Cuya; da Rocha Pita, Samuel; Wanderley Louro, Sonia R.; Geraldo Pascutti, Pedro

    International Journal of Quantum Chemistry, 108(13), 2603-26072008 Artigo

    10.1002/qua.21695

2007

  1. Density functional and molecular dynamics simulations of local anesthetics in 0.9% NaCl solution

    Bernardi, R. C.; Gomes, D. E. B.; Ito, A. S.; Ota, A. T.; Pascutti, P. G.; Taft, C.

    Molecular Simulation, 33(14), 1135-11412007 Artigo

    10.1080/08927020701620636

  2. Water solvent and local anesthetics: A computational study

    Bernardi, R. C.; Gomes, D. E. B.; Pascutti, P. G.; Ito, A. S.; Taft, C. A.; Ota, A. T.

    International Journal of Quantum Chemistry, 107(7), 1642-16492007 Artigo

    10.1002/qua.21300

2006

  1. Molecular dynamics of the interaction of Plasmodium falciparum and human serine hydroxymethyltransferase with 5-formyl-6-hydrofolic acid analogues: design of new potential antimalarials

    França, Tanos C. C.; Wilter, Alan; Ramalho, Teodorico C.; Pascutti, Pedro G.; Figueroa-Villar, José D.

    Journal of the Brazilian Chemical Society, 17(7), 1383-13922006 Artigo

    10.1590/s0103-50532006000700028

  2. Generalized simulated annealing applied to protein folding studies

    Agostini, Flavia P.; Soares‐Pinto, Diogo De O.; Moret, Marcelo A.; Osthoff, Carla; Pascutti, Pedro G.

    Journal of Computational Chemistry, 27(11), 1142-11552006 Artigo

    10.1002/jcc.20428

  3. Classical and quantum conformational analysis using Generalized Genetic Algorithm

    Moret, M.A.; Pascutti, P.G.; Bisch, P.M.; Mundim, M.S.P.; Mundim, K.C.

    Physica A: Statistical Mechanics and its Applications, 363(2), 260-2682006 Artigo

    10.1016/j.physa.2005.08.062

  4. Theoretical studies on water-tetracaine interaction

    Bernardi, R. C.; Gomes, D. E. B.; Pascutti, P. G.; Ito, A. S.; Ota, A. T.

    International Journal of Quantum Chemistry, 106(5), 1277-12822006 Artigo

    10.1002/qua.20881

  5. Molecular Dynamics Simulations Applied to the Study of Subtypes of HIV-1 Protease Common to Brazil, Africa, and Asia

    Batista, Paulo R.; Wilter, Alan; Durham, Elza H. A. B.; Pascutti, Pedro G.

    Cell Biochemistry and Biophysics, 44(3), 395-4042006 Artigo

    10.1385/cbb:44:3:395

2005

  1. Stochastic strategy to analyze protein folding

    Moret, M.A.; Bisch, P.M.; Nogueira Jr., E.; Pascutti, P.G.

    Physica A: Statistical Mechanics and its Applications, 353, 353-3642005 Artigo

    10.1016/j.physa.2005.01.048

  2. A three-dimensional structure of Plasmodium falciparum serine hydroxymethyltransferase in complex with glycine and 5-formyl-tetrahydrofolate. Homology modeling and molecular dynamics

    França, Tanos C.C.; Pascutti, Pedro G.; Ramalho, Teodorico C.; Figueroa-Villar, Jose´ D.

    Biophysical Chemistry, 115(1), 1-102005 Artigo

    10.1016/j.bpc.2004.12.002

2003

  1. Nonspecific interaction forces at water-membrane interface by forced molecular dynamics simulations

    Lorenzo, Alicia C.; Pascutti, Pedro G.; Bisch, Paulo M.

    Journal of Computational Chemistry, 24(3), 328-3392003 Artigo

    10.1002/jcc.10163

2002

  1. New Stochastic Strategy to Analyze Helix Folding

    Moret, M.A.; Bisch, P.M.; Mundim, K.C.; Pascutti, P.G.

    Biophysical Journal, 82(3), 1123-11322002 Artigo

    10.1016/s0006-3495(02)75471-4

  2. Molecular Modeling and Dynamics of the Sodium Channel Inactivation Gate

    Sirota, Fernanda L.; Pascutti, Pedro G.; Anteneodo, Celia

    Biophysical Journal, 82(3), 1207-12152002 Artigo

    10.1016/s0006-3495(02)75477-5

2001

  1. Multifractality, Levinthal paradox, and energy hypersurface

    Moret, M. A.; Pascutti, P. G.; Mundim, K. C.; Bisch, P. M.; Nogueira, E.

    Physical Review E, 63(2)2001 Artigo

    10.1103/physreve.63.020901

1999

  1. Molecular dynamics simulation of α -melanocyte stimulating hormone in a water-membrane model interface

    Pascutti, Pedro Geraldo; El-Jaik, Lea Jaccoud; Bisch, Paulo Mascarello; Mundim, Kleber Carlos; Ito, Amando Siuiti

    European Biophysics Journal, 28(6), 499-5091999 Artigo

    10.1007/s002490050232

  2. Polarization effects on peptide conformations at water-membrane interface by molecular dynamics simulation

    Pascutti, Pedro G.; Mundim, Kleber C.; Ito, Amando S.; Bisch, Paulo M.

    Journal of Computational Chemistry, 20(9), 971-9821999 Artigo

    10.1002/(sici)1096-987x(19990715)20:9<971::aid-jcc8>3.0.co;2-0

1998

  1. Stochastic molecular optimization using generalized simulated annealing

    Moret, M. A.; Pascutti, P. G.; Bisch, P. M.; Mundim, K. C.

    Journal of Computational Chemistry, 19(6), 647-6571998 Artigo

    10.1002/(sici)1096-987x(19980430)19:6<647::aid-jcc6>3.0.co;2-r

1995

  1. On the contribution of electron transfer reactions to the quenching of tryptophan fluorescence

    Goldman, Carla; Pascutti, Pedro G.; Piquini, Paulo; Ito, Amando S.

    The Journal of Chemical Physics, 103(24), 10614-106201995 Artigo

    10.1063/1.469846

  2. Molecular Dynamics Simulations of Signal Sequences at a Membrane/Water Interface

    Areas, Elizabeth P. G.; Pascutti, Pedro G.; Schreier, Shirley; Mundim, Kleber C.; Bisch, Paulo M.

    The Journal of Physical Chemistry, 99(40), 14885-148921995 Artigo

    10.1021/j100040a044

1992

  1. EPR study of melanin-protein interaction: Photoinduced free radicals and progressive microwave power saturation

    Pascutti, Pedro Geraldo; Ito, Amando Siuiti

    Journal of Photochemistry and Photobiology B: Biology, 16(3-4), 257-2661992 Artigo

    10.1016/1011-1344(92)80014-m

  2. Kinetic studies of the photodecomposition of dipyridamole in solution: Interaction with lysophosphatidylcholine and bovine serum albumin

    Borisevitch, Iourij E.; Pascutti, Pedro G.; Tabak, Marcel

    Spectrochimica Acta Part A: Molecular Spectroscopy, 48(10), 1427-14361992 Artigo

    10.1016/0584-8539(92)80150-u

Sem data

  1. Exploring the Resilience of Deinococcus radiodurans: An Integrated Analysis of Genomic Diversity and Gene Regulation

    Beatriz Moura da Silva; Pedro Torres; Claudia A S Lage; Graciela Dias

    Trabalho em evento

  2. Dissecting the complex molecular interplay of Apolipoprotein E and amyloid-β in diverse environments.

    Mateus Veiga de Araújo; Mychael Lourenco; Pedro Torres

    Trabalho em evento

  3. A scalable workflow for variant effect prediction

    Artur Duque Rossi; Aaron Weimann; Pedro Torres; Rodrigo Floto

    Trabalho em evento

Pedro Geraldo Pascutti Chefe do laboratório · 0000-0002-5454-560X Pedro Henrique Monteiro Torres Vice-chefe do laboratório · 0000-0002-0945-1495