Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-Guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation.

Liu, Xiao; Zheng, Lei; Qin, Chu; Cong, Yalong; Zhang, John Z H; Sun, Zhaoxi

Liu, Xiao; Zheng, Lei; Qin, Chu; Cong, Yalong; Zhang, John Z H; Sun, Zhaoxi.

Afiliação

Liu X; School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China.
Zheng L; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China.
Qin C; Department of Chemistry, New York University, New York, NY 10003, USA.
Cong Y; School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China.
Zhang JZH; School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.
Sun Z; NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China.

Molecules ; 28(6)2023 Mar 19.

Article em En | MEDLINE | ID: mdl-36985739