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On the Transferability of CHARMM36m Protein Force Field with LJ-PME: Hydrogen Bonding Dynamics under Elevated Pressures

preprint
submitted on 27.01.2021, 22:51 and posted on 29.01.2021, 11:38 by You Xu, Jing Huang
The pressure-temperature phase diagram is significant to understanding the physics of biomolecules. In this study we evaluated the transferability of CHARMM36m (C36m) protein force field (FF) in varied pressures using ubiquitin as a model protein compared with NMR data. We demonstrate that C36m FF combining with the LJ-PME method is suitable for simulations in a wide range of temperature and pressure.

Funding

LR19B030001 | Zhejiang Provincial Natural Science Foundation of China

LQ20C05001 | Zhejiang Provincial Natural Science Foundation of China

Study on the conformational ensemble and self-assembly of natural disordered proteins using polarizable molecular force fields

National Natural Science Foundation of China

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History

Email Address of Submitting Author

huangjing@westlake.edu.cn

Institution

Westlake University

Country

China

ORCID For Submitting Author

0000-0001-9639-2907

Declaration of Conflict of Interest

no conflict of interest

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