22 citations · 23 across the 2 of their papers we have counts for
4 papers
VESPER: Online Learning of Free Energies with a Multi-Tempered Variational Objective
Jay L. Kaplan, Gustavo R. Pérez-Lemus, Mengjian Hua +2
Computing molecular free-energy landscapes over collective variables (CVs) is central to understanding molecular mechanisms, but poses a difficult learning problem without training…
Light-Activated Motion, Geometry- and Confinement-Induced Optical Effects of 2D Platelets in a Nematic Liquid Crystal
Antonio Tavera-Vázquez, Danai Montalvan-Sorrosa, Gustavo Perez-Lemus +4
Motile liquid crystal (LC) colloids show peculiar behavior due to the high sensitivity to external stimuli driven by the LC elastic and surface effects. However, few studies focus…
PySAGES: flexible, advanced sampling methods accelerated with GPUs
Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus +11
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced…
Molecular Characterization of Ebselen Binding Activity to SARS-CoV-2 Main Protease
Cintia A. Menendez, Fabian Bylehn, Gustavo R. Perez-Lemus +2
The Coronavirus Disease (COVID-19) pandemic caused by the SARS-coronavirus 2 (SARS-CoV-2) urgently calls for the design of drugs directed against this new virus. Given its essentia…