Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein–protein binding free energies and re-rank binding poses generated by protein–protein docking

Published:2016 Issue:32 Volume:18 Page:22129-22139
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chen Fu¹²³⁴,Liu Hui¹²³⁴,Sun Huiyong¹²³⁴,Pan Peichen¹²³⁴,Li Youyong⁵⁶⁷⁴^ORCID,Li Dan¹²³⁴,Hou Tingjun¹²³⁴⁸

Affiliation:

1. College of Pharmaceutical Sciences

2. Zhejiang University

3. Hangzhou

4. China

5. Institute of Functional Nano & Soft Materials (FUNSOM)

6. Soochow University

7. Suzhou

8. State Key Lab of CAD&CG

Abstract

Understanding protein–protein interactions (PPIs) is quite important to elucidate crucial biological processes and even design compounds that interfere with PPIs with pharmaceutical significance.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03670H

Reference133 articles.

1. Prediction of protein-protein binding free energies

2. Evolution of protein interactions: From interactomes to interfaces

3. From workstations to workbenches: Towards predicting physicochemically viable protein-protein interactions across a host and a pathogen

4. Modulating Protein-Protein Interactions: From Structural Determinants of Binding to Druggability Prediction to Application

5. Targeting Protein-Protein Interactions with Small Molecules: Challenges and Perspectives for omputational Binding Epitope Detection and Ligand Finding

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