Andreas Krämer

OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials

Peter Eastman, Raimondas Galvelis, Raúl P. Peláez et al. · The Journal of Physical Chemistry B · 2023 · 350 citations · Full text

Engineering, Machine Learning, Physics +15

TorchMD: A Deep Learning Framework for Molecular Simulations

Stefan Doerr, Maciej Majewski, Adrià Pérez et al. · Journal of Chemical Theory and Computation · 2021 · 218 citations · Full text

Engineering, Molecular Biology, Machine Learning Potentials +16

Coarse graining molecular dynamics with graph neural networks

Brooke E. Husic, Nicholas E. Charron, Dominik Lemm et al. · Refubium (Universitätsbibliothek der Freien Universität Berlin) · 2020 · 166 citations · Full text

Permeability of membranes in the liquid ordered and liquid disordered phases

An Ghysels, Andreas Krämer, Richard M. Venable et al. · Nature Communications · 2019 · 139 citations · Full text

Nonperturbative QCD treatment of high-energy hadron-hadron scattering

H. G. Dosch, Andreas Krämer · Physical review. D. Particles, fields, gravitation, and cosmology/Physical review. D. Particles and fields · 1994 · 122 citations · Full text