PBSA_E: A PBSA-Based Free Energy Estimator for Protein–Ligand Binding Affinity

Author:

Liu Xiao1,Liu Jinfeng1,Zhu Tong12,Zhang Lujia3,He Xiao12,Zhang John Z. H.1245

Affiliation:

1. Department of Physics, State Key Laboratory of Precision Spectroscopy, College of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China

2. NYU−ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

3. State Key Laboratory of Bioreactor Engineering, New World Institute of Biotechnology, East China University of Science and Technology, Shanghai 200237, China

4. Department of Chemistry, New York University, New York, New York 10003, United States

5. Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China

Funder

Ministry of Education of the People's Republic of China

National Natural Science Foundation of China

Shanghai Municipality

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

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