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Theoretical and Computational Chemistry

Working Paper

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

Gong Chen, Théo Jaffrelot Inizan, Thomas Plé, Louis Lagardère, Jean-Philip Piquemal, Yvon Maday

Version 2 posted 27 May 2024

738

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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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Biological and Medicinal Chemistry

Working Paper

Simulating Chalcogen Bonding Using Molecular Mechanics: A Pseudoatom Approach to Model Ebselen.

Thomas Fellowes, JONATHAN WHITE

Version 2 posted 05 May 2021

691

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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

Theoretical and Computational Chemistry

Working Paper

Collaborative assessment of molecular geometries and energies from the Open Force Field

Lorenzo D'Amore, David Hahn, David Dotson, Joshua Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David Mobley, Arjun Narayanan, Christina Schindler, William Swope, Pieter in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern

Version 1 posted 04 November 2022

474

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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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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

Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 2 posted 30 June 2022

532

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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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Theoretical and Computational Chemistry

Working Paper

Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile

Sangni Xun, Fang Liu

Version 2 posted 01 November 2023

685

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10 results in GAFF in Keywords: GAFF

Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach

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

Simulating Chalcogen Bonding Using Molecular Mechanics: A Pseudoatom Approach to Model Ebselen.

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

Collaborative assessment of molecular geometries and energies from the Open Force Field

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

Host Dynamics under General-Purpose Force Fields

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

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

Comparison of Machine-Learning and Classical Force Fields in Simulating the Solvation of Small Organic Molecules in Acetonitrile

10 results in Keywords: GAFF