Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites-Reference-Cited by-同舟云学术

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Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites

Published:2024-04-22 Issue:9 Volume:64 Page:3912-3922
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Bowling Paige E.¹²,Dasgupta Saswata²³^ORCID,Herbert John M.¹²^ORCID

Affiliation:

1. Biophysics Graduate Program, The Ohio State University, Columbus, Ohio 43210, United States

2. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States

3. Department of Chemistry and Biochemistry, University of California−San Diego, La Jolla, California 92093, United States

Funder

Chemical Sciences, Geosciences, and Biosciences Division

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00221

Reference145 articles.

1. Transition States, Analogues, and Drug Development

2. Biocatalysis in Organic Synthesis: The Retrosynthesis Approach

3. Engineering the third wave of biocatalysis

4. Protein Engineering for Improving and Diversifying Natural Product Biosynthesis

5. Insights from molecular dynamics simulations for computational protein design

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