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Gustavo R Pérez-Lemus

6PUBLICATIONS

12CO-AUTHORS

Transport properties and non-equilibrium processesStatistical mechanics in chemistrySemi- and unsupervised learningBiomolecular modelling and designCheminformatics and quantitative structure-activity relationships

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Publications (6)

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|Nov 04, 2025

Probing aqueous interfaces with spin defects.

Alfonso Castillo, Gustavo R Pérez-Lemus, Mykyta Onizhuk

|Feb 26, 2025

Efficient sampling of free energy landscapes with functions in Sobolev spaces.

Pablo F Zubieta Rico, Gustavo R Pérez-Lemus, Juan J de Pablo

|Dec 23, 2024

The importance of sampling the dynamical modes: Reevaluating benchmarks for invariant and equivariant features of machine learning potentials for simulation of free energy landscapes.

Gustavo Perez-Lemus, Yinan Xu, Yezhi Jin

|Sep 28, 2023

Development of Masitinib Derivatives with Enhanced M<sup>pro</sup> Ligand Efficiency and Reduced Cytotoxicity.

Cintia A Menendez, Adil Mohamed, Gustavo R Perez-Lemus

|Jan 07, 2022

Toward wide-spectrum antivirals against coronaviruses: Molecular characterization of SARS-CoV-2 NSP13 helicase inhibitors.

Gustavo R Perez-Lemus, Cintia A Menéndez, Walter Alvarado

|Sep 12, 2020

Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease.

Cintia A Menéndez, Fabian Byléhn, Gustavo R Perez-Lemus

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Frequent Collaborators

4 joint publications

Juan J de Pablo

3 joint publications

Fabian Byléhn

2 joint publications

Pablo Zubieta Rico

2 joint publications

Cintia A Menéndez

2 joint publications

Walter Alvarado

1 joint publications

Yinan Xu

1 joint publications

Yezhi Jin

1 joint publications

Adam M Weiss

1 joint publications

Emma Kenna

1 joint publications

Alfonso Castillo

Frequent Collaborators

4 joint publications

Juan J de Pablo

3 joint publications

Fabian Byléhn

2 joint publications

Pablo Zubieta Rico

2 joint publications

Cintia A Menéndez

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