Differentiable simulation to develop molecular dynamics force fields for disordered proteins-Reference-Cited by-同舟云学术

Differentiable simulation to develop molecular dynamics force fields for disordered proteins

Published:2024 Issue:13 Volume:15 Page:4897-4909
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Greener Joe G.¹^ORCID

Affiliation:

1. Medical Research Council Laboratory of Molecular Biology, Cambridge CB2 0QH, UK

Abstract

The a99SB-disp force field and GBNeck2 implicit solvent model are improved to better describe disordered proteins. 5 ns differentiable molecular simulations are used to jointly optimise 108 parameters to better match explicit solvent trajectories.

Funder

Medical Research Council

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D3SC05230C

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