Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures

Enzymes may behave differently at high pressures found in environments such as the ocean floor, but molecular dynamics force fields are not well characterized at high pressures. Here the CHARMM36m force field is validated against NMR data at variable pressures up to 2500 bar, using ubiquitin as a mo...

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Autores principales:	You Xu, Jing Huang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/a6f99af0f4784717b7bc35276e91b8a7
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spelling	oai:doaj.org-article:a6f99af0f4784717b7bc35276e91b8a72021-12-02T14:33:49ZValidating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures10.1038/s42004-021-00537-82399-3669https://doaj.org/article/a6f99af0f4784717b7bc35276e91b8a72021-06-01T00:00:00Zhttps://doi.org/10.1038/s42004-021-00537-8https://doaj.org/toc/2399-3669Enzymes may behave differently at high pressures found in environments such as the ocean floor, but molecular dynamics force fields are not well characterized at high pressures. Here the CHARMM36m force field is validated against NMR data at variable pressures up to 2500 bar, using ubiquitin as a model protein.You XuJing HuangNature PortfolioarticleChemistryQD1-999ENCommunications Chemistry, Vol 4, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Chemistry QD1-999
spellingShingle	Chemistry QD1-999 You Xu Jing Huang Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures
description	Enzymes may behave differently at high pressures found in environments such as the ocean floor, but molecular dynamics force fields are not well characterized at high pressures. Here the CHARMM36m force field is validated against NMR data at variable pressures up to 2500 bar, using ubiquitin as a model protein.
format	article
author	You Xu Jing Huang
author_facet	You Xu Jing Huang
author_sort	You Xu
title	Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures
title_short	Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures
title_full	Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures
title_fullStr	Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures
title_full_unstemmed	Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures
title_sort	validating the charmm36m protein force field with lj-pme reveals altered hydrogen bonding dynamics under elevated pressures
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/a6f99af0f4784717b7bc35276e91b8a7
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Validating the CHARMM36m protein force field with LJ-PME reveals altered hydrogen bonding dynamics under elevated pressures

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