Luis F. Cervantes

pyCHARMM: Embedding CHARMM Functionality in a Python Framework

Joshua Buckner, Xiaorong Liu, Arghya Chakravorty et al. · Journal of Chemical Theory and Computation · 2023 · 27 citations · Full text

Engineering, Molecular Biology, Charmm Functionality +18

Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules

Arghya Chakravorty, Azam Hussain, Luis F. Cervantes et al. · Journal of Chemical Information and Modeling · 2024 · 17 citations · Full text

Drug Target, Engineering, Amber Force Fields +23

Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4

Ellen E. Guest, Luis F. Cervantes, Stephen D. Pickett et al. · Journal of Chemical Information and Modeling · 2022 · 16 citations · Full text

Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization

Jonah Z. Vilseck, Luis F. Cervantes, Ryan L. Hayes et al. · Journal of Chemical Information and Modeling · 2022 · 15 citations · Full text

How to Sample Dozens of Substitutions per Site with λ Dynamics

Ryan L. Hayes, Luis F. Cervantes, Justin Cruz Abad Santos et al. · Journal of Chemical Theory and Computation · 2024 · 11 citations · Full text

Free Energy Method, Engineering, Computational Chemistry +17