Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning-Reference-Cited by-同舟云学术

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Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning

Published:2013-06-25 Issue:7 Volume:9 Page:2981-2991
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lee Louis P.¹,Cole Daniel J.¹²,Skylaris Chris-Kriton³,Jorgensen William L.²,Payne Mike C.¹

Affiliation:

1. TCM Group, Cavendish Laboratory, 19 JJ Thomson Ave, Cambridge CB3 0HE, United Kingdom

2. Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States

3. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400279d

Reference62 articles.

1. Efficient Drug Lead Discovery and Optimization

2. A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

3. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

4. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

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