22 citations · 23 across the 3 of their papers we have counts for
3 papers
Autodifferentiable Geometric Restraints for Enhanced Sampling Simulations with Classical and Machine Learned Force Fields
Gustavo R. Pérez-Lemus, Cintia A. Menendez, Yinan Xu +3
The use of external restraints is ubiquitous in advanced molecular simulation techniques. In general, restraints serve to reduce the configurational space that is available for sam…
Nanoscale Water Behavior and Its Impact on Adsorption: A case study with CNTs and Diclofenac
Patrick R. B. Côrtes, Nicolás A. Loubet, Cintia A. Menéndez +3
Water is a fundamental component of life, playing a critical role in regulating metabolic processes and facilitating the dissolution and transport of essential molecules. However,…
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…