These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
On the Transferability of CHARMM36m Protein Force Field with LJ-PME: Hydrogen Bonding Dynamics under Elevated Pressures
preprintsubmitted 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.
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 ChinaFind out more...