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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

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/c9cp02593f· OSTI ID:1802214
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
+ Show Author Affiliations

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, Vol. 21, Issue 37; ISSN 1463-9076
Country of Publication:
United States
Language:
English

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