3 papers
physics.chem-ph2020
TorchMD: A deep learning framework for molecular simulations
Stefan Doerr, Maciej Majewsk, Adrià Pérez +5
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved…
physics.comp-ph2020
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…
q-bio.QM2020
SkeleDock: A Web Application for Scaffold Docking in PlayMolecule
Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin +2
SkeleDock is a scaffold docking algorithm which uses the structure of a protein-ligand complex as a template to model the binding mode of a chemically similar system. This algorith…