Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching

Pan, Xiaoliang; Li, Pengfei; Ho, Junming; Pu, Jingzhi; Mei, Ye; Shao, Yihan

doi:10.1039/c9cp02593f

Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching

Journal Article · Tue Jan 01 04:00:00 EST 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp02593f· OSTI ID:1802214

^[1]; Li, Pengfei ^[2]; Ho, Junming ^[3]; Pu, Jingzhi ^[4]; ^[2]; ^[5]

Department of Chemistry and Biochemistry; University of Oklahoma; Norman; USA; OSTI
State Key Laboratory of Precision Spectroscopy; School of Physics and Materials Science; East China Normal University; Shanghai 200062; China
School of Chemistry; University of New South Wales; Sydney; Australia
Department of Chemistry and Chemical Biology; Indiana University-Purdue University Indianapolis; Indianapolis; USA
Department of Chemistry and Biochemistry; University of Oklahoma; Norman; USA

An efficient and accurate reference potential simulation protocol is proposed for producingab initioquantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles for chemical reactions in a solvent or macromolecular environment.

Research Organization:: Q-Chem, Inc., Pleasanton, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0011297

OSTI ID:: 1802214

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 37 Vol. 21; ISSN 1463-9076; ISSN PPCPFQ

Country of Publication:: United States

Language:: English

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