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Normal Mode Analysis

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4 results in Keywords: Normal Mode Analysis

Theoretical and Computational Chemistry

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

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

Version 1 posted 11 July 2022

236

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1

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Theoretical and Computational Chemistry

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

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

Version 1 posted 27 February 2023

164

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2

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Biological and Medicinal Chemistry

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun

Version 1 posted 26 August 2022

172

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Biological and Medicinal Chemistry

Application of the ESMACS Binding Free Energy Protocol to a Highly Varied Ligand Dataset: Lactate Dehydogenase A

David Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman Van Vlijmen, Gary Tresadern, Peter Coveney

Version 1 posted 02 July 2019

642

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