CHARMM-GUI QM/MM Interfacer for a Quantum Mechanical and Molecular Mechanical (QM/MM) Simulation Setup: 1. Semiempirical Methods-Reference-Cited by-同舟云学术

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CHARMM-GUI QM/MM Interfacer for a Quantum Mechanical and Molecular Mechanical (QM/MM) Simulation Setup: 1. Semiempirical Methods

Published:2024-06-10 Issue:12 Volume:20 Page:5337-5351
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Suh Donghyuk¹^ORCID,Arattu Thodika Abdul Raafik²^ORCID,Kim Seonghoon¹^ORCID,Nam Kwangho²^ORCID,Im Wonpil¹^ORCID

Affiliation:

1. Department of Biological Sciences, Chemistry, Bioengineering, and Computer Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, United States

2. Department of Chemistry and Biochemistry, The University of Texas at Arlington, Arlington, Texas 76019-9800, United States

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00439

Reference125 articles.

1. Perfection in enzyme catalysis: the energetics of triosephosphate isomerase

2. The Depth of Chemical Time and the Power of Enzymes as Catalysts

3. Mechanisms and Free Energies of Enzymatic Reactions

4. QM/MM studies of enzymes

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