Search

Your search keyword '"Yan-Jing Sheng"' showing total 1 results
Start Over Author "Yan-Jing Sheng" Journal physical chemistry chemical physics
1 results on '"Yan-Jing Sheng"'

1. Efficient calculation of protein–ligand binding free energy using GFN methods: the power of the cluster model

Author

Yuan-qiang Chen, Yan-jing Sheng, Yu-qiang Ma, and Hong-ming Ding

Subjects
Entropy, Proteins, Thermodynamics, General Physics and Astronomy, Physical and Theoretical Chemistry, Ligands, Protein Binding
Abstract

Protein-ligand interactions are crucial in many biochemical processes and biomedical applications, yet accurately calculating the binding free energy of the interactions still remains challenging. In this work, we systematically investigate the performance of a generic force field GFN-FF and some semi-empirical quantum mechanical (SQM) methods (GFN

Published
2022

Catalog

Books, media, physical & digital resources
See catalog results