Multidimensional Global Optimization and Robustness Analysis in the Context of Protein

Multidimensional Global Optimization and Robustness Analysis in the Context of Protein–Ligand Binding

Published:2020-05-25 Issue:7 Volume:16 Page:4669-4684
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Forouzesh Negin¹^ORCID,Mukhopadhyay Abhishek²,Watson Layne T.¹³⁴⁵,Onufriev Alexey V.¹²⁵^ORCID

Affiliation:

1. Department of Computer Science, Virginia Polytechnic Institute & State University, Blacksburg, Virginia 24061, United States

2. Department of Physics, Virginia Polytechnic Institute & State University, Blacksburg, Virginia 24061, United States

3. Department of Mathematics, Virginia Polytechnic Institute & State University, Blacksburg, Virginia 24061, United States

4. Department of Aerospace and Ocean Engineering, Virginia Polytechnic Institute & State University, Blacksburg, Virginia 24061, United States

5. Center for Soft Matter and Biological Physics, Virginia Polytechnic Institute & State University, Blacksburg, Virginia 24061, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00142

Reference103 articles.

1. Shirts, M. R.; Mobley, D. L.; Brown, S. P. In Structure Based Drug Design, 1st ed. Merz, K. M., Ringe, D., Reynolds, C. H., Eds. Lecture Notes in Computer Science; Cambridge University Press: Cambridge, New York USA, 2010; pp 61–85.

2. The Many Roles of Computation in Drug Discovery

3. Insights into Protein–Protein Binding by Binding Free Energy Calculation and Free Energy Decomposition for the Ras–Raf and Ras–RalGDS Complexes

4. Theory of Free Energy and Entropy in Noncovalent Binding

5. Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

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