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-Reference-Cited by-同舟云学术

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

Published:2019 Issue:37 Volume:21 Page:20595-20605
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pan Xiaoliang¹²³⁴^ORCID,Li Pengfei⁵⁶⁷⁸⁹,Ho Junming¹⁰¹¹¹²¹³,Pu Jingzhi¹⁴¹⁵¹⁶⁴,Mei Ye⁵⁶⁷⁸⁹^ORCID,Shao Yihan¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry

2. University of Oklahoma

3. Norman

4. USA

5. State Key Laboratory of Precision Spectroscopy

6. School of Physics and Materials Science

7. East China Normal University

8. Shanghai 200062

9. China

10. School of Chemistry

11. University of New South Wales

12. Sydney

13. Australia

14. Department of Chemistry and Chemical Biology

15. Indiana University-Purdue University Indianapolis

16. Indianapolis

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.

Funder

Oklahoma Center for the Advancement of Science and Technology

U.S. Department of Energy

National Natural Science Foundation of China

Ministry of Science and Technology of the People's Republic of China

National Institute of General Medical Sciences

Australian Research Council

College of Arts and Sciences, University of Oklahoma

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject