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Theoretical and Computational Chemistry

Working Paper

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly, David Mobley

Version 2 posted 13 August 2020

1,484

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1

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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

202

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3

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Biological and Medicinal Chemistry

Working Paper

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

237

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

299

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3

Citations

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

550

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

Zhaoxi Sun, Lei Zheng, Kai Wang, Zhe Huai, Zhirong Liu

Version 1 posted 22 June 2022

327

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1

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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

307

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1

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Theoretical and Computational Chemistry

Working Paper

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

Alejandro Blanco-Gonzalez, William Betancourt, Ryan Snyder, Shi Zhang, Timothy J. Giese, Andreas W. Goetz, Kenneth M. Merz, Jr., Darrin M. York, Hasan Metin Aktulga, Madushanka Manathunga

Version 1 posted 11 September 2024

433

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8 results in GAFF2 in Keywords: GAFF2

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

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

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

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Host Dynamics under General-Purpose Force Fields

Primary vs Secondary: Directionalized Guest Coordination in β-Cyclodextrin Derivatives

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

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

8 results in Keywords: GAFF2