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physics.comp-ph2020★ 198 cited
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…
physics.comp-ph2018★ 3 cited
Machine Learning of coarse-grained Molecular Dynamics Force Fields
Jiang Wang, Simon Olsson, Christoph Wehmeyer +5
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond…
physics.comp-ph2006★ 43 cited
Performance of the Cell processor for biomolecular simulations
G. De Fabritiis
The new Cell processor represents a turning point for computing intensive applications. Here, I show that for molecular dynamics it is possible to reach an impressive sustained per…