Liu, Xiao
Zheng, Lei
Cong, Yalong
Gong, Zhihao
Yin, Zhixiang
Zhang, John Z. H.
Liu, Zhirong
Sun, Zhaoxi
Funding for this research was provided by:
National Natural Science Foundation of China (22107063, 62072296, 21633001)
Natural Science Foundation of Beijing Municipality (7224357)
Article History
Received: 26 August 2022
Accepted: 29 October 2022
First Online: 17 November 2022
Declarations
:
: There are no conflicts of interest to declare.
: The detailed values of PBSA_E and GBSA_E estimates of WP6 host–guest binding free energies obtained with three charge schemes, two water models, initial bound structures from AD4 and Vina docking, and the dielectric-constant-dependent MM/GBSA and MM/PBSA estimates for five combinations of modelling parameters are given in the supporting information.