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Gustavo R. Pérez-Lemus

Observed names: G. R. Pérez-Lemus, Gustavo Perez Lemus, Gustavo Perez-Lemus, Gustavo Pérez-Lemus, Gustavo R Pérez-Lemus, Gustavo R. Perez-Lemus, Gustavo R. Perez‐Lemus, Lemus, Gustavo Perez, Pérez Lemus, Gustavo R., Pérez-Lemus, Gustavo, Pérez-Lemus, Gustavo R.
ORCID: 0000-0002-8650-8467
Observed ORCID: 0000-0002-8650-8467
OpenAlex ID: A5085538670
Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease
2020 · Cintia A. Menéndez, Fabian Byléhn, et al. · Science Advances · 111
Modeling the Binding Mechanism of Remdesivir, Favilavir, and Ribavirin to SARS-CoV‑2 RNA-Dependent RNA Polymerase
2021 · Fabian Byléhn, Cintia A. Menéndez, et al. · ACS Central Science · 67
Toward wide-spectrum antivirals against coronaviruses: Molecular characterization of SARS-CoV-2 NSP13 helicase inhibitors
2022 · Gustavo R. Perez-Lemus, Cintia A. Menéndez, et al. · Science Advances · 47
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PySAGES: flexible, advanced sampling methods accelerated with GPUs
2024 · Pablo F. Zubieta Rico, Ludwig Schneider, et al. · npj Computational Materials · 27
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A Molecular View of Methane Activation on Ni(111) through Enhanced Sampling and Machine Learning
2024 · Yinan Xu, Yezhi Jin, et al. · The Journal of Physical Chemistry Letters · 13
Molecular characterization of COVID-19 therapeutics: luteolin as an allosteric modulator of the spike protein of SARS-CoV-2
2021 · Walter Alvarado, Gustavo R. Perez-Lemus, et al. · Molecular Systems Design & Engineering · 13
Structural and Mechanical Response of Two-Component Photoswitchable Lipid Bilayer Vesicles
2023 · Arash Manafirad, Cintia A. Menendez, et al. · Langmuir · 11
Free-Energy Landscapes and Surface Dynamics in Methane Activation on Ni(511) via Machine Learning and Enhanced Sampling
2025 · Yezhi Jin, Yinan Xu, et al. · ACS Catalysis · 8
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Multiblock Copolymers at Liquid–Liquid Interfaces: Effect of the Block Sequence on Interfacial Tension and Polymer Conformation
2025 · Aldo Vásquez-Briceño, Gustavo R. Pérez-Lemus, et al. · The Journal of Physical Chemistry B · 6
Improving Machine Learned Force Fields for Complex Fluids through Enhanced Sampling: A Liquid Crystal Case Study
2024 · Yezhi Jin, Gustavo R. Perez-Lemus, et al. · The Journal of Physical Chemistry A · 6
Hierarchical complex self-assembly in binary nanoparticle mixtures
2019 · Gustavo R Pérez-Lemus, Julio C Armas-Pérez, et al. · Journal of Physics Condensed Matter · 6
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The importance of sampling the dynamical modes: Reevaluating benchmarks for invariant and equivariant features of machine learning potentials for simulation of free energy landscapes
2024 · Gustavo Perez-Lemus, Yinan Xu, et al. · The Journal of Chemical Physics · 5
Numerical evidence of liquid crystalline mesophases of a lollipop shaped model in two dimensions
2017 · G. R. Pérez-Lemus, J. C. Armas-Pérez, et al. · AIP Advances · 5
Efficient sampling of free energy landscapes with functions in Sobolev spaces
2025 · Pablo F. Zubieta Rico, Gustavo R. Pérez-Lemus, et al. · The Journal of Chemical Physics · 4
Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials
2026 · Soumajit Dutta, Cunzhi Zhang, et al. · Journal of Chemical Theory and Computation · 3
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Development of Masitinib Derivatives with Enhanced Mpro Ligand Efficiency and Reduced Cytotoxicity
2023 · Cintia A. Menendez, Adil Mohamed, et al. · Molecules · 3
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Sobolev Sampling of Free Energy Landscapes
2022 · Zubieta Rico, Pablo Fernando, Pérez Lemus, Gustavo R., et al. · arXiv (Cornell University) · 3
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Probing aqueous interfaces with spin defects
2025 · Alfonso Castillo, Gustavo R. Pérez-Lemus, et al. · The Journal of Chemical Physics · 2
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Microplate Active Migration Emerging From Light‐Induced Phase Transitions in a Nematic Liquid Crystal
2025 · Antonio Tavera‐Vázquez, Danai Montalvan‐Sorrosa, et al. · Advanced Functional Materials · 1
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Long Molecular Wires and the Auto-ionization of Water
2024 · Yinan Xu, Samuel Varner, et al. · ChemRxiv · 1
HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design
2026 · Sun, Ge, Zaldivar, Gervasio, et al. · arXiv (Cornell University)
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Dynamic linker distortion in Zr-MOF-808 driven by adsorbates: a machine learning and enhanced sampling study
2026 · Yinan Xu, Mukunda Mandal, et al. · Journal of Materials Chemistry A
Microplate Active Migration Emerging From Light‐Induced Phase Transitions in a Nematic Liquid Crystal (Adv. Funct. Mater. 30/2025)
2025 · Antonio Tavera‐Vázquez, Danai Montalvan‐Sorrosa, et al. · Advanced Functional Materials
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Long Molecular Wires and the Auto-ionization of Water
2025 · Yinan Xu, Samuel Varner, et al. · ChemRxiv
Free-Energy Landscapes and Surface Dynamicsin Methane Activation on Ni(511) via MachineLearning and Enhanced Sampling
2025 · Yezhi Jin, Yinan Xu, et al. · ChemRxiv
Works count: 29
Citation count: 343
H-index: 8
I10-index: 7
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