BITENCOURT-FERREIRA, GABRIELA; VILLARREAL, MARCOS A.; QUIROGA, RODRIGO; BIZIUKOVA, NADEZHDA; POROIKOV, VLADIMIR; TARASOVA, OLGA; DE AZEVEDO JUNIOR, WALTER FILGUEIRA

Exploring Scoring Function Space: Developing Computational Models for Drug Discovery

CURRENT MEDICINAL CHEMISTRY.; Año: 2023 vol. 30

FELSZTYNA, IVÁN; VILLARREAL, MARCOS A.; GARCÍA, DANIEL A.; MIGUEL, VIRGINIA

Insect RDL Receptor Models for Virtual Screening: Impact of the Template Conformational State in Pentameric Ligand-Gated Ion Channels

ACS Omega; Año: 2022 vol. 7 p. 1988 - 2001

RIBONE, SERGIO R.; PAZ, S. ALEXIS; ABRAMS, CAMERON F.; VILLARREAL, MARCOS A.

Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking

J. COMPUT. AIDED MOL. RESIGN; Año: 2022 vol. 36 p. 25 - 37

FARIGLIANO, LUCAS M.; VILLARREAL, MARCOS A.; LEIVA, EZEQUIEL P. M.; PAZ, S. ALEXIS

Thermodynamics of Nanoparticle Coalescence at Different Temperatures via Well-Tempered Metadynamics

JOURNAL OF PHYSICAL CHEMISTRY C; Año: 2020 vol. 124 p. 24009 - 24016

MIGUEL, VIRGINIA; VILLARREAL, MARCOS A.; GARCÍA, DANIEL A.

Effects of gabergic phenols on the dynamic and structure of lipid bilayers: A molecular dynamic simulation approach

PLOS ONE; Año: 2019 vol. 14

GALASSI, VANESA V.; VILLARREAL, MARCOS A.; MONTICH, GUILLERMO G.

Relevance of the protein macrodipole in the membrane-binding process. Interactions of fatty-acid binding proteins with cationic lipid membranes

PLOS ONE; Año: 2018 vol. 13

PETITI, JUAN PABLO; SOSA, LILIANA DEL VALLE; PICECH, FLORENCIA; MOYANO CRESPO, GABRIELA DEISI; AREVALO ROJAS, JEAN ZANDER; PÉREZ, PABLO ANIBAL; GUIDO, CAROLINA BEATRIZ; LEIMGRUBER, CAROLINA; SABATINO, MARÍA EUGENIA; GARCÍA, PEDRO EMILIO; BENGIÓ, VERÓNICA; PAPALINI, FRANCISCO ROQUE; ESTARIO, PAULA; BERNHARDT, MARIA CELINA; VILLARREAL, MARCOS; GUTIÉRREZ, SILVINA; DE PAUL, ANA LUCÍA; MUKDSI, JORGE HUMBERTO; TORRES, ALICIA I

Trastuzumab inhibits pituitary tumor growth modulating the TGFB/Smad2/3 pathway

ENDOCRINE - RELATED CANCER; Año: 2018

FARIGLIANO, LUCAS M.; PAZ, SERGIO A.; LEIVA, EZEQUIEL P. M.; VILLARREAL, MARCOS A.

Coalescence of Nanoclusters Analyzed by Well-Tempered Metadynamics. Comparison with Straightforward Molecular Dynamics

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Año: 2017 vol. 13 p. 3874 - 3880

AMBROGGIO, EE; CARUSO, B; VILLARREAL, MA; RAUSSENS, V; FIDELIO, GD

Reversing the peptide sequence impacts on molecular surface behaviour

COLLOIDS AND SURFACES B-BIOINTERFACES; Lugar: Amsterdam; Año: 2016

RODRIGO QUIROGA; MARCOS VILLARREAL

Vinardo: A Scoring Function Based on Autodock Vina Improves Scoring, Docking, and Virtual Screening

PLOS ONE; Lugar: San Francisco; Año: 2016

VIRGINIA MIGUEL; MARIA ANGÉLICA PERILLO; MARCOS VILLARREAL

Improved prediction of bilayer and monolayer properties using a refined BMW-MARTINI force field

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES; Lugar: Amsterdam; Año: 2016

AGUSTI EMPERADOR; PEDRO SFRISO; MARCOS VILLARREAL; JOSEP LLUIS GELPÍ; MODESTO OROZCO

PACSAB: Coarse-Grained Force Field for the Study of Protein?Protein Interactions and Conformational Sampling in Multiprotein Systems

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2015

CARUSO, B; VILLARREAL, MA; REINAUDI, L; WILKE, N

Inter-domain interactions in charged lipid monolayers

JOURNAL OF PHYSICAL CHEMISTRY B; Año: 2014 vol. 118 p. 519 - 529

GALASSI, V; VILLARREAL, M; POSADA, V; MONTICH, GG

Interactions of the fatty acid-binding protein ReP1-NCXSQ with lipid membranes. Influence of the membrane electric field on binding and orientation

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES; Lugar: Amsterdam; Año: 2014 vol. 1838 p. 910 - 920

SIGAL, A; VILLARREAL, MA; ROJAS, MI; LEIVA, EPM

A new model for the prediction of oxygen interference in hydrogen storage systems

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2014

FARIGLIANO, LM; VILLARREAL, MA; OVIEDO, OA; LEIVA, EPM

A New Approach for the Calculation on the Entropic and Free Energy Contributions to Underpotential Deposition

ECS Transactions; Año: 2014

VIRGINIA MIGUEL; ELISA CORREA; LUISIN DE TULIO; JOSE LUIS BARRA; CARLOS ARGARAÑA; MARCOS ARIEL VILLARREAL

Analysis of the Interaction Interfaces of the N-Terminal Domain from Pseudomonas aeruginosa MutL

PLOS ONE; Lugar: San Francisco; Año: 2013 vol. 8 p. 69907 - 69907

BURGOS INÉS; DASSIE SERGIO; VILLARREAL MARCOS ARIEL; FIDELIO GERARDO DANIEL

Thermodynamic and structural analysis of homodimeric proteins: Model of β-lactoglobulin

BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS; Año: 2012 p. 383 - 391

VILLARREAL MARCOS ARIEL; OVIEDO OSCAR ALEJANDRO; LEIVA EZEQUIEL PEDRO MARCOS

A Straightforward Approach for the Determination of the Maximum Time Step for the Simulation of Nanometric Metallic Systems

JOURNAL OF CHEMICAL THEORY AND COMPUTATION; Lugar: Washington; Año: 2012 p. 1744 - 1779

MARIANI EM; VILLARREAL MA; CHEUNG F; LEIVA EPM; MADOERY RR; FIDELIO GD

In silico and in vitro characterization of phospholipase A2 isoforms from soybean (Glycine max)

BIOCHIMIE; Lugar: Paris; Año: 2012 p. 2608 - 2619

ZLOCOWSKI N , SENDRA V.G, LORENZ V , VILLARREAL M.A , JORGE A, NÚÑEZ Y, BENNETT E.P, CLAUSEN H, NORES G.A , IRAZOQUI F.J

Catalytic and glycan-binding abilities of ppGalNAc-T2 are regulated by acetylation

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS; Año: 2011 vol. 410 p. 140 - 145

QUINTERO CA, GIRAUDO CG, VILLARREAL M, MONTICH G, MACCIONI HJ.

Identification of a site in Sar1 involved in the interaction with the cytoplasmic tail of glycolipid glycosyltransferases.

JOURNAL OF BIOLOGICAL CHEMISTRY; Año: 2010 p. 30340 - 30346

VANESA GALASSI, VERÓNICA NOLAN, MARCOS ARIEL VILLARREAL, MASSIMILIANO PERDUCA, HUGO L. MONACO, GUILLERMO G. MONTICH

Kinetics of lipid-membrane binding and conformational change of L-BABP

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS; Año: 2009 p. 771 - 775

VILLARREAL MA, PERDUCA M, MONACO HL, MONTICH GG.

Binding and interactions of L-BABP to lipid membranes studied by molecular dynamic simulations

BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES; Año: 2008 p. 1390 - 1397

AMBROGGIO EE, VILLARREAL MA, MONTICH GG, RIJKERS DT, DE PLANQUE MR, SEPAROVIC F, FIDELIO GD.

Interfacial properties of the M1 segment of the nicotinic acetylcholine receptor.

BIOPHYSICAL CHEMISTRY; Año: 2006 vol. 121 p. 171 - 176

VILLARREAL MA; MONTICH GG

On the Ewald artifacts in computer simulations. The test-case of the octaalanine peptide with charged termini

JOURNAL OF BIOMOLECULAR STRUCTURE AND DYNAMICS; Año: 2005 vol. 23 p. 135 - 142

IRAZOQUI FJ; VOZARI-HAMPE MM; LARDONE RD; VILLARREAL MA; SENDRA VG; MONTICH GG; TRINDADE VM; CLAUSEN H; NORES GA

Fine carbohydrate recognition of Euphorbia milii lectin.

BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS; Año: 2005 vol. 336 p. 14 - 21

VILLARREAL MA; DIAZ SB; DISALVO EA; MONTICH GG

Molecular dynamics simulation study of the interaction of trehalose with lipid membranes

LANGMUIR; Año: 2004 vol. 20 p. 7844 - 7851

PEZZA RJ; VILLARREAL MA; MONTICH GG; ARGARANA CE

Vanadate inhibits the ATPase activity and DNA binding capability of bacterial MutS. A structural model for the vanadate-MutS interaction at the Walker A motif

NUCLEIC ACIDS RESEARCH; Año: 2002 vol. 30 p. 4700 - 4708

VILLARREAL MA; MONTICH GG

Energetic and entropic contributions to the interactions between like-charged groups in cationic peptides: A molecular dynamics simulation study

PROTEIN SCIENCE; Año: 2002 vol. 11 p. 2001 - 2009