Capturing the Effects of Single Atom Substitutions on the Inhibition Efficiency of Glycogen Synthase Kinase-3β Inhibitors via Markov State Modeling and Experiments-Reference-Cited by-同舟云学术

Capturing the Effects of Single Atom Substitutions on the Inhibition Efficiency of Glycogen Synthase Kinase-3β Inhibitors via Markov State Modeling and Experiments

Published:2024-07-08 Issue:14 Volume:20 Page:6278-6286
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Mehrani Ramin¹,Mondal Jagannath²^ORCID,Ghazanfari Davoud³,Goetz Douglas J.³⁴,McCall Kelly D.⁴⁵⁶⁷⁸,Bergmeier Stephen C.⁴⁹^ORCID,Sharma Sumit³^ORCID

Affiliation:

1. Department of Mechanical Engineering, Ohio University, Athens, Ohio 45701, United States

2. Center for Interdisciplinary Sciences, Tata Institute of Fundamental Research, Hyderabad 500046, India

3. Department of Chemical and Biomolecular Engineering, Ohio University, Athens, Ohio 45701, United States

4. Biomedical Engineering Program, Ohio University, Athens, Ohio 45701, United States

5. Department of Specialty Medicine, Ohio University, Athens, Ohio 45701, United States

6. The Diabetes Institute, Ohio University, Athens, Ohio 45701, United States

7. Molecular and Cellular Biology Program, Ohio University, Athens, Ohio 45701, United States

8. Translational Biomedical Sciences Program, Ohio University, Athens, Ohio 45701, United States

9. Department of Chemistry and Biochemistry, Ohio University, Athens, Ohio 45701, United States

Funder

Division of Chemical, Bioengineering, Environmental, and Transport Systems

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00311

Reference57 articles.

1. Computational approaches streamlining drug discovery

2. Markov state models of biomolecular conformational dynamics

3. Markov State Models: From an Art to a Science

4. Markov State Models Provide Insights into Dynamic Modulation of Protein Function