Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model-Reference-Cited by-同舟云学术

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Binding affinities by alchemical perturbation using QM/MM with a large QM system and polarizable MM model

Published:2015-08-17 Issue:28 Volume:36 Page:2114-2124
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Genheden Samuel¹,Ryde Ulf²,Söderhjelm Pär³

Affiliation:

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

2. Department of Theoretical Chemistry; Lund University, Chemical Centre; P. O. Box 124 Lund SE-221 00 Sweden

3. Department of Biophysical Chemistry; Lund University, Chemical Centre; P. O. Box 124 Lund SE-221 00 Sweden

Funder

The Swedish Research Council

The Research School in Pharmaceutical Science (FLÄK)

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference105 articles.

1. Calculation of Protein-Ligand Binding Affinities

2. Perspective: Alchemical free energy calculations for drug discovery

3. Statistical Mechanical Theory of Transport Processes. VII. The Coefficient of Thermal Conductivity of Monatomic Liquids

4. Statistical Mechanics of Fluid Mixtures

5. Efficient estimation of free energy differences from Monte Carlo data

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