74 citations · 75 across the 2 of their papers we have counts for
3 papers · 1 filter
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…
High-order semi-Lagrangian kinetic scheme for compressible turbulence
Dominik Wilde, Andreas Krämer, Dirk Reith +1
Turbulent compressible flows are traditionally simulated using explicit time integrators applied to discretized versions of the Navier-Stokes equations. However, the associated Cou…
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…