Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units-Reference-Cited by-同舟云学术

Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units

Published:2023-01-31 Issue:3 Volume:63 Page:711-717
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Manathunga Madushanka¹^ORCID,Aktulga Hasan Metin²,Götz Andreas W.³^ORCID,Merz Kenneth M.¹^ORCID

Affiliation:

1. Department of Chemistry and Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, Michigan48824-1322, United States

2. Department of Computer Science and Engineering, Michigan State University, East Lansing, Michigan48824-1322, United States

3. San Diego Supercomputer Center, University of California San Diego, La Jolla, California92093-0505, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01505

Reference54 articles.

1. Hybrid QM/classical models: Methodological advances and new applications

2. Review on the QM/MM Methodologies and Their Application to Metalloproteins

3. Computer-aided drug design, quantum-mechanical methods for biological problems

4. Spectroscopy in Complex Environments from QM–MM Simulations

5. Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs

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