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Theoretical and Computational Chemistry

Working Paper

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

Joshua Horton, Alice Allen, Daniel Cole

Version 1 posted 11 October 2019

492

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Theoretical and Computational Chemistry

Working Paper

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Caitlin C. Bannan, David Mobley

Version 1 posted 21 June 2019

1,981

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 06 April 2021

477

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Theoretical and Computational Chemistry

Working Paper

Two Faces of the Two Phase Thermodynamic Model

Ádám Madarász, Andrea Hamza, Dávid Ferenc, Imre Bakó

Version 3 posted 22 September 2021

749

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Theoretical and Computational Chemistry

Working Paper

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

Rebecca Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea

Version 2 posted 30 August 2019

877

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Physical Chemistry

Working Paper

Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

Kathryn Kellett, Samuel A. Kantonen, Brendan M. Duggan, Michael K. Gilson

Version 1 posted 12 January 2018

568

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Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,306

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Theoretical and Computational Chemistry

Working Paper

Extensive Evaluation of Force Fields for G-Quadruplexes

Na Li, Tong Zhu

Version 1 posted 05 April 2021

496

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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

1,444

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1

Citations

Theoretical and Computational Chemistry

Working Paper

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

Berk Hess, David van der Spoel, Mark J. Abraham, Erik Lindahl

Version 1 posted 31 December 2019

2,408

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6

Citations

Refine Search

69 results in force field in Keywords: force field

Modelling Flexible Protein-Ligand Binding in p38α MAP Kinase using the QUBE Force Field

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Two Faces of the Two Phase Thermodynamic Model

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

Toward Learned Chemical Perception of Force Field Typing Rules

Extensive Evaluation of Force Fields for G-Quadruplexes

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

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

69 results in Keywords: force field