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
·
· Physical Chemistry Chemical Physics. PCCP
- 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
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.
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- SC0011297
- OSTI ID:
- 1561370
- Journal Information:
- Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 21 Journal Issue: 37; ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry (RSC)Copyright Statement
- Country of Publication:
- United Kingdom
- Language:
- English
Cited by: 27 works
Citation information provided by
Web of Science
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