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Physical Chemistry

Working Paper

The SAMPL9 Host-Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy

Martin Amezcua, Jeffry Setiadi, David L. Mobley

Version 1 posted 02 November 2023

290

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1

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Biological and Medicinal Chemistry

Working Paper

Host Dynamics under General-Purpose Force Fields

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Version 2 posted 04 May 2023

152

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1

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Physical Chemistry

Working Paper

SAMPL6 Host-Guest Binding Affinities and Binding Poses from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun, Qiaole He, Xiao Li, Zhengdan Zhu

Version 2 posted 21 January 2020

699

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Theoretical and Computational Chemistry

Working Paper

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

165

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2

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Physical Chemistry

Working Paper

A General Picture of Cucurbit[8]uril Host-Guest Binding

Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu

Version 1 posted 20 July 2021

499

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Theoretical and Computational Chemistry

Working Paper

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

239

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1

Citations

Theoretical and Computational Chemistry

Working Paper

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Martin Amezcua, Léa El Khoury, David Mobley

Version 2 posted 17 November 2020

891

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1

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7 results in host-guest binding in Keywords: host-guest binding

The SAMPL9 Host-Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy

Host Dynamics under General-Purpose Force Fields

SAMPL6 Host-Guest Binding Affinities and Binding Poses from Spherical-Coordinates-Biased Simulations

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

A General Picture of Cucurbit[8]uril Host-Guest Binding

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

SAMPL7 Host-Guest Challenge Overview: Assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

7 results in Keywords: host-guest binding