Exploring the Ligand Binding/Unbinding Pathway by Selectively Enhanced Sampling of Ligand in a Protein

Exploring the Ligand Binding/Unbinding Pathway by Selectively Enhanced Sampling of Ligand in a Protein–Ligand Complex

Published:2019-09-03 Issue:38 Volume:123 Page:7974-7983
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Shao Qiang¹²³^ORCID,Zhu Weiliang¹²⁴

Affiliation:

1. Drug Discovery and Design Center, CAS Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China

2. University of Chinese Academy of Sciences, Beijing 100049, China

3. Beijing National Laboratory for Molecular Sciences, 1st North Street, Zhongguancun, Beijing 100080, China

4. Open Studio for Druggability Research of Marine Natural Products, Pilot National Laboratory for Marine Science and Technology, 1 Wenhai Road, Aoshanwei, Jimo, Qingdao 266237, China

Funder

Ministry of Science and Technology of the People's Republic of China

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.9b05226

Reference53 articles.

1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

2. Can thermodynamic measurements of receptor binding yield information on drug affinity and efficacy?

3. Molecular Recognition and Ligand Association