Accurate calculation of the absolute free energy of binding for drug molecules-Reference-Cited by-同舟云学术

Accurate calculation of the absolute free energy of binding for drug molecules

Published:2016 Issue:1 Volume:7 Page:207-218
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Aldeghi Matteo¹²³⁴⁵,Heifetz Alexander⁶⁷⁵,Bodkin Michael J.⁶⁷⁵,Knapp Stefan⁸⁹³¹⁰⁵,Biggin Philip C.¹²³⁴⁵^ORCID

Affiliation:

1. Structural Bioinformatics and Computational Biochemistry

2. Department of Biochemistry

3. University of Oxford

4. Oxford

5. UK

6. Evotec (U.K.) Ltd

7. Abingdon

8. Structural Genomics Consortium

9. Nuffield Department of Clinical Medicine

10. Oxford OX3 7DQ

Abstract

Free energy calculations based on molecular dynamics and thermodynamic cycles accurately reproduce experimental affinities of diverse bromodomain inhibitors.

Funder

Wellcome Trust

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2016/SC/C5SC02678D

Reference75 articles.

1. Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

2. A Medicinal Chemist’s Guide to Molecular Interactions

3. Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition

4. Efficient Drug Lead Discovery and Optimization

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