20 citations · 34 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2023★ 20 cited
Hybrid Classical/Machine-Learning Force Fields for the Accurate Description of Molecular Condensed-Phase Systems
Moritz Thürlemann, Sereina Riniker
Electronic structure methods offer in principle accurate predictions of molecular properties, however, their applicability is limited by computational costs. Empirical methods are…
physics.chem-ph2023★ 14 cited
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
Paul Katzberger, Sereina Riniker
Molecular dynamics (MD) simulations enable the study of the motion of small and large (bio)molecules and the estimation of their conformational ensembles. The description of the en…