hydrogen bonding dynamics
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scholarly journals On the Transferability of CHARMM36m Protein Force Field with LJ-PME: Hydrogen Bonding Dynamics under Elevated Pressures

2021 ◽  
Author(s):  
You Xu ◽  
Jing Huang
Keyword(s):  
Phase Diagram ◽  
Force Field ◽  
Temperature Phase ◽  
Elevated Pressures ◽  
Nmr Data ◽  
Wide Range ◽  
Model Protein ◽  
Temperature And Pressure ◽  
Temperature Phase Diagram ◽  
Hydrogen Bonding Dynamics

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.

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

2021 ◽  
Author(s):  
You Xu ◽  
Jing Huang
Keyword(s):  
Phase Diagram ◽  
Force Field ◽  
Temperature Phase ◽  
Elevated Pressures ◽  
Nmr Data ◽  
Wide Range ◽  
Model Protein ◽  
Temperature And Pressure ◽  
Temperature Phase Diagram ◽  
Hydrogen Bonding Dynamics

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.

scholarly journals Probing of carotenoid-tryptophan hydrogen bonding dynamics in the single-tryptophan photoactive Orange Carotenoid Protein

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Eugene G. Maksimov ◽  
Elena A. Protasova ◽  
Georgy V. Tsoraev ◽  
Igor A. Yaroshevich ◽  
Anton I. Maydykovskiy ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Orange Carotenoid Protein ◽  
Hydrogen Bonding Dynamics

Interfacial Hydrogen-Bonding Dynamics in Surface-Facilitated Dehydrogenation of Water on TiO2(110)

2019 ◽  
Vol 142 (2) ◽  
pp. 826-834 ◽  
Author(s):  
Shijing Tan ◽  
Hao Feng ◽  
Qijing Zheng ◽  
Xuefeng Cui ◽  
Jin Zhao ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonding Dynamics
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