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51

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

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 4.25 MB

english, 2011

52

Molecular Dynamics Studies of Buckminsterfullerene Derivatives as Drug Carriers

Bernardi, Rafael C., Schulten, Klaus, Pascutti, Pedro G.

Journal:

Biophysical Journal

Year:

2013

Language:

english

File:

PDF, 36 KB

english, 2013

53

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:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 2.10 MB

english, 2011

54

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

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.96 MB

english, 2010

55

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.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 1.05 MB

english, 2009

56

IL-21 and CD40L signals from autologous T cells can induce antigen-independent proliferation of CLL cells

Pascutti, M. F., Jak, M., Tromp, J. M., Derks, I. A. M., Remmerswaal, E. B. M., Thijssen, R., van Attekum, M. H. A., van Bochove, G. G., Luijks, D. M., Pals, S. T., van Lier, R. A. W., Kater, A. P., v

Journal:

Year:

2013

Language:

english

File:

PDF, 1.90 MB

english, 2013

57

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.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 446 KB

english, 2007

58

QM/MM Molecular Dynamics Methods Applied to Investigate Cellulose Fibers Hydration

Bernardi, Rafael C., Melo, Marcelo C.R., Pascutti, Pedro G.

Journal:

Biophysical Journal

Year:

2012

Language:

english

File:

PDF, 36 KB

english, 2012

59

Large Scale Structure Sampling for Protein Fold Prediction using the Generalized Simulated Annealing

Melo, Marcelo C.R., Bernardi, Rafael C., Pascutti, Pedro G.

Journal:

Biophysical Journal

Year:

2013

Language:

english

File:

PDF, 50 KB

english, 2013

60

The Conformational Flexibility of an Internal Fusion Peptide from Sars-Cov Spike Glycoprotein is Modulated by Lipid Membrane Composition

Basso, Luis G.M., Fernandes, Tácio V.A., Lima, José F., Crusca, Edson, Vicente, Eduardo F., Cilli, Eduardo M., Pascutti, Pedro G., Costa-Filho, Antonio J.

Journal:

Biophysical Journal

Year:

2014

Language:

english

File:

PDF, 43 KB

english, 2014

61

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.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.41 MB

english, 2014

62

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.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 3.42 MB

english, 2011

63

Description ofPseudomonas jesseniisubsp.pseudoputidasubsp. nov., amended description ofPseudomonas jesseniiand description ofPseudomonas jesseniisubsp.jesseniisubsp. nov.

Marcel Kosina,Ivana Mašlaňová,Andrea Pascutti - Vávrová…

Journal:

Folia Microbiologica

Year:

2013

Language:

english

File:

PDF, 333 KB

english, 2013

64

Multifractality, Levinthal paradox, and energy hypersurface

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

Journal:

Physical Review E

Year:

2001

Language:

english

File:

PDF, 156 KB

english, 2001

65

Self-similarity and protein compactness

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

Journal:

Physical Review E

Year:

2009

Language:

english

File:

PDF, 121 KB

english, 2009

66

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

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

Journal:

The Journal of Chemical Physics

Year:

1995

Language:

english

File:

PDF, 379 KB

english, 1995

67

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

Journal:

Year:

2014

Language:

english

File:

PDF, 4.04 MB

english, 2014

68

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.

Journal:

Archives of Biochemistry and Biophysics

Year:

2015

Language:

english

File:

PDF, 1.26 MB

english, 2015

69

Interplay between Modified Vaccinia Virus Ankara and Dendritic Cells: Phenotypic and Functional Maturation of Bystander Dendritic Cells

Pascutti, M. F., Rodriguez, A. M., Falivene, J., Giavedoni, L., Drexler, I., Gherardi, M. M.

Journal:

Journal of Virology

Year:

2011

Language:

english

File:

PDF, 1.68 MB

english, 2011

70

Improving the MVA Vaccine Potential by Deleting the Viral Gene Coding for the IL-18 Binding Protein

Falivene, Juliana, Del Médico Zajac, María Paula, Pascutti, María Fernanda, Rodríguez, Ana María, Maeto, Cynthia, Perdiguero, Beatriz, Gómez, Carmen E., Esteban, Mariano, Calamante, Gabriela, Gherardi

Journal:

Year:

2012

Language:

english

File:

PDF, 856 KB

english, 2012

71

Pro-Apoptotic Protein Noxa Regulates Memory T Cell Population Size and Protects against Lethal Immunopathology

Wensveen, F. M., Klarenbeek, P. L., van Gisbergen, K. P. J. M., Pascutti, M. F., Derks, I. A. M., van Schaik, B. D. C., ten Brinke, A., de Vries, N., Cekinovic, D., Jonjic, S., van Lier, R. A. W., Eld

Journal:

The Journal of Immunology

Year:

2013

Language:

english

File:

PDF, 1.80 MB

english, 2013

72

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, Dalton, John Pius

Journal:

PLoS Neglected Tropical Diseases

Year:

2015

Language:

english

File:

PDF, 7.38 MB

english, 2015

73

Enhanced CD8 T Cell Responses through GITR-Mediated Costimulation Resolve Chronic Viral Infection

Pascutti, Maria Fernanda, Geerman, Sulima, Slot, Edith, van Gisbergen, Klaas P. J. M., Boon, Louis, Arens, Ramon, van Lier, Rene A. W, Wolkers, Monika C., Nolte, Martijn A., Walker, Christopher M.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

74

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,

Journal:

PLoS Neglected Tropical Diseases

Year:

2014

Language:

english

File:

PDF, 5.13 MB

english, 2014

75

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.

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 1.85 MB

english, 1995

76

Molecular Dynamics Simulations of the Free and Inhibitor-Bound Cruzain Systems in Aqueous Solvent: Insights on the Inhibition Mechanism in Acidic pH

Hoelz, Lucas Villas Bôas, Leal, Vinícius Fonseca, Rodrigues, Carlos Rangel, Pascutti, Pedro Geraldo, Albuquerque, Magaly Girão, Muri, Estela Maris Freitas, Dias, Luiza Rosaria Sousa

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2015

Language:

english

File:

PDF, 1.37 MB

english, 2015

77

Understanding myeloma cancer stem cells

Pascutti, Fábio, Cunha, Lucas Leite, Rizzatti, Edgar Gil, Colleoni, Gisele WB

Journal:

Year:

2013

Language:

english

File:

PDF, 535 KB

english, 2013

78

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:

Journal of Structural Biology

Year:

2016

Language:

english

File:

PDF, 2.17 MB

english, 2016

79

Constitutive GITR Activation Reduces Atherosclerosis by Promoting Regulatory CD4 + T-Cell Responses

Meiler, Svenja, Smeets, Esther, Winkels, Holger, Shami, Annelie, Pascutti, Fernanda M., Nolte, Martijn A., Beckers, Linda, Weber, Christian, Gerdes, Norbert, Lutgens, Esther

Journal:

Arteriosclerosis Thrombosis and Vascular Biology

Year:

2016

Language:

english

File:

PDF, 1.60 MB

english, 2016

80

Non-competitive Inhibitor of Nucleoside Hydrolase from Leishmania donovani Identified by Fragment-based Drug Discovery

Alves, Marina Amaral, Nirma, Charlotte, Moreira, Mayara M., Soares, Rosemberg O., Pascutti, Pedro G., Noel, F, Costa, Paulo, Sant’Anna, Carlos, Barreiro, Eliezer J., Lima, Lídia Moreira, Tinoco, Luzin

Journal:

Year:

2016

Language:

english

File:

PDF, 1.20 MB

english, 2016

81

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.

Journal:

Year:

2016

Language:

english

File:

PDF, 1.51 MB

english, 2016

82

CMV-speci fi c CD8 1 T-cell function is not impaired in chronic lymphocytic leukemia

Raa, G Doreen, Pascutti, Maria Fernanda, Garc, Juan J, Reinen, Emilie, Remmerswaal, Ester B M, Lier, A W Van, Eldering, Eric, Oers, Marinus H J Van, Tonino, Sanne H

Year:

2014

Language:

english

File:

PDF, 1.30 MB

english, 2014

83

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 Alberto

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2017

Language:

english

File:

PDF, 2.40 MB

english, 2017

84

Interferon-gamma impairs expansion and hematopoietic support of bone marrow mesenchymal stromal cells

Goedhart, M., Cornelissen, A., Kuijk, C., Kleijer, M., Geerman, S., Pascutti, F., Huveneers, S., van Buul, J., Young, H., Wolkers, M., Nolte, M., Voermans, C.

Journal:

Year:

2017

Language:

english

File:

PDF, 73 KB

english, 2017

85

The TNF Receptor Superfamily-NF-κB Axis Is Critical to Maintain Effector Regulatory T Cells in Lymphoid and Non-lymphoid Tissues

Vasanthakumar, Ajithkumar, Liao, Yang, Teh, Peggy, Pascutti, Maria F., Oja, Anna E., Garnham, Alexandra L., Gloury, Renee, Tempany, Jessica C., Sidwell, Tom, Cuadrado, Eloy, Tuijnenburg, Paul, Kuijper

Journal:

Year:

2017

Language:

english

File:

PDF, 5.43 MB

english, 2017

86

Memory CD8+ T cells support the maintenance of hematopoietic stem cells in the bone marrow.

Geerman, Sulima, Brasser, Giso, Bhushal, Sudeep, Salerno, Fiamma, Kragten, Natasja A., Hoogenboezem, Mark, de Haan, Gerald, Wolkers, Monika C., Pascutti, María Fernanda, Nolte, Martijn A.

Journal:

Year:

2018

Language:

english

File:

PDF, 1.11 MB

english, 2018

87

Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations

Martins, Luan Carvalho, Torres, Pedro Henrique Monteiro, de Oliveira, Renata Barbosa, Pascutti, Pedro Geraldo, Cino, Elio A., Ferreira, Rafaela Salgado

Journal:

Journal of Computer-Aided Molecular Design

Year:

2018

Language:

english

File:

PDF, 4.79 MB

english, 2018

88

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, Espinoza-Fonse

Journal:

Year:

2016

Language:

english

File:

PDF, 7.80 MB

english, 2016

89

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, Agarwal, Pratul K.

Journal:

Year:

2014

Language:

english

File:

PDF, 3.81 MB

english, 2014

90

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

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

Journal:

Journal of Tropical Medicine

Year:

2011

Language:

english

File:

PDF, 2.08 MB

english, 2011

91

Quantitative and Qualitative Analysis of Bone Marrow CD8+ T Cells from Different Bones Uncovers a Major Contribution of the Bone Marrow in the Vertebrae

Geerman, Sulima, Hickson, Sarah, Brasser, Giso, Pascutti, Maria Fernanda, Nolte, Martijn A.

Journal:

Frontiers in Immunology

Year:

2016

Language:

english

File:

PDF, 3.44 MB

english, 2016

92

Impact of Viral Infections on Hematopoiesis: From Beneficial to Detrimental Effects on Bone Marrow Output

Pascutti, Maria Fernanda, Erkelens, Martje N., Nolte, Martijn A.

Journal:

Frontiers in Immunology

Year:

2016

Language:

english

File:

PDF, 694 KB

english, 2016

93

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.

Journal:

Biochimica et Biophysica Acta (BBA) - General Subjects

Year:

2018

Language:

english

File:

PDF, 1.75 MB

english, 2018

94

Insights into cytochrome bc1 complex binding mode of antimalarial 2-hydroxy-1,4-naphthoquinones through molecular modelling

Sodero, Ana Carolina Rennó, Abrahim-Vieira, Bárbara, Torres, Pedro Henrique Monteiro, Pascutti, Pedro Geraldo, Garcia, Célia RS, Ferreira, Vitor Francisco, Rocha, David Rodrigues da, Ferreira, Sabrina

Journal:

Memórias do Instituto Oswaldo Cruz

Year:

2017

Language:

english

File:

PDF, 4.63 MB

english, 2017

95

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:

Journal of the Brazilian Chemical Society

Year:

2011

File:

PDF, 5.06 MB

2011

96

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, Salsbury, Freddie

Journal:

Year:

2019

File:

PDF, 8.28 MB

2019

97

Peripheral and systemic antigens elicit an expandable pool of resident memory CD8 + T cells in the bone marrow

Pascutti, Maria F., Geerman, Sulima, Collins, Nicholas, Brasser, Giso, Nota, Benjamin, Stark, Regina, Behr, Felix, Oja, Anna, Slot, Edith, Panagioti, Eleni, Prier, Julia E., Hickson, Sarah, Wolkers, M

Journal:

European Journal of Immunology

Year:

2019

Language:

english

File:

PDF, 1.96 MB

english, 2019

98

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:

Journal of the Brazilian Chemical Society

Year:

2006

File:

PDF, 910 KB

2006

99

CNBP controls transcription by unfolding DNA G-quadruplex structures

David, Aldana P, Pipier, Angélique, Pascutti, Federico, Binolfi, Andrés, J. Weiner, Andrea M, Challier, Emilse, Heckel, Sofía, Calsou, Patrick, Gomez, Dennis, Calcaterra, Nora B, Armas, Pablo

Journal:

Nucleic Acids Research

Year:

2019

File:

PDF, 4.59 MB

2019

100

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:

Journal of the Brazilian Chemical Society

Year:

2010

File:

PDF, 770 KB

2010