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

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 se...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-06, Vol.24 (23), p.14339-14347
Hauptverfasser:	Chen, Yuan-qiang, Sheng, Yan-jing, Ma, Yu-qiang, Ding, Hong-ming
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Binding energy Biomedical materials Clusters Correlation coefficients Free energy Ligands Proteins Quantum mechanics
Online-Zugang:	Volltext
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