Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns-Reference-Cited by-同舟云学术

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

Published:2015 Issue:10 Volume:44 Page:3177-3211
ISSN:0306-0012
Container-title:Chemical Society Reviews
language:en
Short-container-title:Chem. Soc. Rev.

Author:

Phipps Maximillian J. S.¹²³⁴,Fox Thomas⁵⁶⁷⁸,Tautermann Christofer S.⁵⁶⁷⁸,Skylaris Chris-Kriton¹²³⁴

Affiliation:

1. School of Chemistry

2. University of Southampton

3. Southampton

4. UK

5. Lead Identification and Optimization Support

6. Boehringer Ingelheim Pharma GmbH & Co. KG

7. 88397 Biberach

8. Germany

Abstract

The partitioning of the interaction energy into chemical components such as electrostatics, polarization, and charge transfer is possible with energy decomposition analysis approaches. We review and evaluate these for biomolecular applications.

Funder

Boehringer Ingelheim

Biotechnology and Biological Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CS/C4CS00375F

Reference180 articles.

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4. Natural Energy Decomposition Analysis: Explicit Evaluation of Electrostatic and Polarization Effects with Application to Aqueous Clusters of Alkali Metal Cations and Neutrals

5. Natural Energy Decomposition Analysis: The Linear Response Electrical Self Energy

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