230 citations · 230 across the 1 of their papers we have counts for
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Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models
Owen C. Madin, Simon Boothroyd, Richard A. Messerly +3
A high level of physical detail in a molecular model improves its ability to perform high accuracy simulations, but can also significantly affect its complexity and computational c…
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…
Graph Nets for Partial Charge Prediction
Yuanqing Wang, Josh Fass, Chaya D. Stern +2
Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic…