15 citations · 29 across the 2 of their papers we have counts for
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physics.chem-ph2023★ 15 cited
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment
Marc T. Lehner, Paul Katzberger, Niels Maeder +4
We present a robust and computationally efficient approach for assigning partial charges of atoms in molecules. The method is based on a hierarchical tree constructed from attentio…
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…