Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy method-Reference-Cited by-同舟云学术

Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy method

Published:2017 Issue:15 Volume:19 Page:10140-10152
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Duan Lili¹²³⁴,Feng Guoqiang¹²³⁴^ORCID,Wang Xianwei⁵⁶⁷⁸⁴,Wang Lizhi⁹¹⁰¹¹⁴,Zhang Qinggang¹²³⁴

Affiliation:

1. School of Physics and Electronics

2. Shandong Normal University

3. Jinan 250014

4. China

5. Center for Optics & Optoelectronics Research

6. College of Science

7. Zhejiang University of Technology

8. Hangzhou 310023

9. School of Physics

10. Ludong University

11. Yantai 264025

Abstract

A new highly efficient interaction entropy (IE) method combined with the polarized protein-specific charge (PPC) force field is employed to investigate the interaction mechanism of CDK2–ligand binding and the effect of the bridging water.

Funder

Natural Science Foundation of Shandong Province

Natural Science Foundation of Zhejiang Province

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP00841D

Reference79 articles.

1. The Role of Water Molecules in Computational Drug Design