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Charge Optimization Theory for Induced-Fit Ligands

Published:2012-09-12 Issue:11 Volume:8 Page:4580-4592
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Shen Yang¹²,Gilson Michael K.³,Tidor Bruce¹²⁴

Affiliation:

1. Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

2. Computer Science and Artificial Intelligence Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

3. Skaggs School of Pharmacy, University of California San Diego, La Jolla, California 92093, United States

4. Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct200931c

Reference57 articles.

1. Destabilization of an alpha-helix-bundle protein by helix dipoles.

2. Do salt bridges stabilize proteins? A continuum electrostatic analysis

3. Optimization of electrostatic binding free energy

4. Computation of electrostatic complements to proteins: A case of charge stabilized binding

5. Optimizing electrostatic affinity in ligand–receptor binding: Theory, computation, and ligand properties

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