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Title: 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

Abstract

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

Authors:
ORCiD logo [1];  [2];  [3];  [4]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, University of Oklahoma, Norman, USA
  2. State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China
  3. School of Chemistry, University of New South Wales, Sydney, Australia
  4. Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, Indianapolis, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1561370
Grant/Contract Number:  
SC0011297
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 37; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Pan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, and Shao, Yihan. 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. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP02593F.
Pan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, & Shao, Yihan. 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. United Kingdom. doi:10.1039/C9CP02593F.
Pan, Xiaoliang, Li, Pengfei, Ho, Junming, Pu, Jingzhi, Mei, Ye, and Shao, Yihan. Wed . "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". United Kingdom. doi:10.1039/C9CP02593F.
@article{osti_1561370,
title = {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},
author = {Pan, Xiaoliang and Li, Pengfei and Ho, Junming and Pu, Jingzhi and Mei, Ye and Shao, Yihan},
abstractNote = {An efficient and accurate reference potential simulation protocol is proposed for producing ab initio quantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles for chemical reactions in a solvent or macromolecular environment.},
doi = {10.1039/C9CP02593F},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 37,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on August 15, 2020
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