198 citations · 351 across the 8 of their papers we have counts for
3 papers · 1 filter
Flow-matching -- efficient coarse-graining of molecular dynamics without forces
Jonas Köhler, Yaoyi Chen, Andreas Krämer +2
Coarse-grained (CG) molecular simulations have become a standard tool to study molecular processes on time- and length-scales inaccessible to all-atom simulations. Parameterizing C…
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…
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…