74 citations · 85 across the 3 of their papers we have counts for
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physics.comp-ph2021★ 74 cited
Machine Learning Implicit Solvation for Molecular Dynamics
Yaoyi Chen, Andreas Krämer, Nicholas E. Charron +3
Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scale…
physics.comp-ph2020
Coarse Graining Molecular Dynamics with Graph Neural Networks
Brooke E. Husic, Nicholas E. Charron, Dominik Lemm +9
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model…