Refined Alkali Metal Ion Parameters for the OPC Water Model

Bulletin of the Korean Chemical Society

Mandar Kulkarni¹ 

[1] Department of Chemistry and Institute of Functional Materials Pusan National University Busan 609735 South Korea

关键词: Osmotic pressure;    Ion interactions;    OPC water;    MD simulation;   

DOI  :  10.1002/bkcs.11527

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Using all‐atom molecular dynamics simulations with Joung–Cheatham ion parameters and the OPC water model, the osmotic pressure values of monovalent alkali metal chloride solutions (KCl and NaCl) were calculated and compared to experimental values. The simulated osmotic pressure data were overestimated at high concentrations. To close the gap between simulation and experiment, we attempted to modify the Lennard–Jones interaction parameters of the cation–water oxygen pairs explicitly using the unequal Lorentz–Berthelot combination rule, such that experimental osmotic pressure values for a range of concentrations were well reproduced. These novel ion parameters could be potentially beneficial to simulation studies of G‐quadruplex DNA molecules, where ions play a key role in their folding process.

【 授权许可】

Unknown