Improving the performance of the MM/PBSA and MM/GBSA methods in recognizing the native structure of the Bcl-2 family using the interaction entropy method-Reference-Cited by-同舟云学术

Improving the performance of the MM/PBSA and MM/GBSA methods in recognizing the native structure of the Bcl-2 family using the interaction entropy method

Published:2020 Issue:7 Volume:22 Page:4240-4251
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhong Susu¹²³⁴,Huang Kaifang¹²³⁴^ORCID,Luo Song¹²³⁴,Dong Shuheng¹²³⁴,Duan Lili¹²³⁴^ORCID

Affiliation:

1. School of Physics and Electronics

2. Shandong Normal University

3. Jinan

4. China

Abstract

Correct discrimination of native structure plays an important role in drug design. IE method significantly improves the performance of MM/PB(GB)SA method in discriminating native and decoy structures in protein–ligand/protein systems of Bcl-2 family.

Funder

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/2020/CP/C9CP06459A

Reference65 articles.

1. Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein–Ligand Binding Free Energy

2. Accurate and Efficient Calculation of Protein–Protein Binding Free Energy-Interaction Entropy with Residue Type-Specific Dielectric Constants

3. Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL