bioRxiv / medRxiv
open access
Light Martini water accelerates sampling in coarse-grained molecular dynamics simulations
Molecular dynamics (MD) simulations of slow biomolecular processes, such as exploration of the conformational ensembles of intrinsically disordered proteins (IDPs), are computationally demanding. Although coarse-grained (CG) models can substantially speed up the simulations compared to all-atom MD,
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