A transferable double exponential potential for condensed phase simulations of small molecules

被引:9
|
作者
Horton, Joshua T. [1 ]
Boothroyd, Simon [2 ]
Behara, Pavan Kumar [3 ]
Mobley, David L. [3 ,4 ]
Cole, Daniel J. [1 ]
机构
[1] Newcastle Univ, Sch Nat & Environm Sci, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England
[2] Boothroyd Sci Consulting Ltd, London WC2H 9JQ, England
[3] Univ Calif Irvine, Dept Pharmaceut Sci, Irvine, CA 92697 USA
[4] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
来源
DIGITAL DISCOVERY | 2023年 / 2卷 / 04期
基金
英国医学研究理事会; 美国国家卫生研究院; 英国工程与自然科学研究理事会;
关键词
OPEN FORCE-FIELD; RATIONAL DESIGN; DIPOLE-MOMENT; FREE-ENERGIES; EFFICIENT; PARAMETERS; ACCURATE; MODELS;
D O I
10.1039/d3dd00070b
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The Lennard-Jones potential is the most widely-used function for the description of non-bonded interactions in transferable force fields for the condensed phase. This is not because it has an optimal functional form, but rather it is a legacy resulting from when computational expense was a major consideration and this potential was particularly convenient numerically. At present, it persists because the effort that would be required to re-write molecular modelling software and train new force fields has, until now, been prohibitive. Here, we present Smirnoff-plugins as a flexible framework to extend the Open Force Field software stack to allow custom force field functional forms. We deploy Smirnoff-plugins with the automated Open Force Field infrastructure to train a transferable, small molecule force field based on the recently-proposed double exponential functional form, on over 1000 experimental condensed phase properties. Extensive testing of the resulting force field shows improvements in transfer free energies, with acceptable conformational energetics, run times and convergence properties compared to state-of-the-art Lennard-Jones based force fields. The Open Force Field software stack is employed to automatically train a transferable, small molecule force field, based on the double exponential functional form, on over 1000 experimental condensed phase physical properties.
引用
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页码:1178 / 1187
页数:10
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