This content will become publicly available on August 15, 2020
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:
-
[1];
[2];
[1]
- Department of Chemistry and Biochemistry, University of Oklahoma, Norman, USA
- 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
- 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}
}
Free Publicly Available Full Text
This content will become publicly available on August 15, 2020
Publisher's Version of Record
DOI: 10.1039/C9CP02593F
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