Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian

Author:

Pan Xiaoliang1ORCID,Van Richard1,Epifanovsky Evgeny2,Liu Jian3ORCID,Pu Jingzhi4ORCID,Nam Kwangho5ORCID,Shao Yihan1ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Parkway, Norman, Oklahoma 73019-5251, United States

2. Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, United States

3. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

4. Department of Chemistry and Chemical Biology, Indiana University−Purdue University Indianapolis, 402 N Blackford St., LD326, Indianapolis, Indiana 46202, United States

5. Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States

Funder

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

National Natural Science Foundation of China

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

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