230 citations · 234 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2023
Performance and Analysis of the Alchemical Transfer Method for Binding Free Energy Predictions of Diverse Ligands
Lieyang Chen, Yujie Wu, Chuanjie Wu +4
The Alchemical Transfer Method (ATM) is herein validated against the relative binding free energies of a diverse set of protein-ligand complexes. We employed a streamlined setup wo…
physics.comp-ph2020★ 230 cited
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…
physics.comp-ph2018★ 4 cited
Refinement of Thermostated Molecular Dynamics Using Backward Error Analysis
Ana J. Silveira, Charlles R. A. Abreu
Kinetic energy equipartition is a premise for many deterministic and stochastic molecular dynamics methods that aim at sampling a canonical ensemble. While this is expected for rea…