期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 61, 期 3, 页码 1172-1179出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.0c01169
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资金
- TSUBAME through the HPCI System Research Project [hp180044, hp190117, hp200068]
- SIP program (SM4I)
- JSPS KAKENHI [15KT0103, 16KT0050, 20H03627, 18K05025]
- Innovative Drug Discovery Infrastructure through the Functional Control of Bio-molecular Systems [hp180191, hp190171]
- Program for Promoting Researches on the Supercomputer Fugaku [hp200129]
- Grants-in-Aid for Scientific Research [20H03627, 16KT0050, 18K05025, 15KT0103] Funding Source: KAKEN
In this study, the LJ parameters and point-charge parameters of the DREIDING force field were modified to create the DREIDING-UT model, which showed better agreement with experimental data in predicting the density and self-diffusion coefficients of typical liquids.
In this study, we modified Lennard-Jones (LJ) parameters and point-charge parameters of the DREIDING force field (the modified force-field model is named DREIDING-UT). While the original LJ parameters of DREIDING were derived through an analytical formula to reproduce the potential depths and the equilibrium lengths of the Buckingham potentials of DREIDING/X6, the modified LJ parameters were derived through the least square fitting of the Buckingham potentials. Because the Gasteiger-Marsili (GM) charges of the original DREIDING underestimated electrostatic interactions, we replaced it with the restrained electrostatic potential (RESP) charges calculated from the ab initio wavefunctions, taking the dynamic electron correlation and solvation effects into account. To confirm how the modified force field works, we conducted molecular dynamics (MD) simulations of typical liquids. It was found that the densities and self-diffusion coefficients of the DREIDING-UT model agreed with the experimental ones much better than those of the original model.
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