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Theoretical and Computational Chemistry

Working Paper

GROLIGFF – GROMOS force field compatible parameters for Heteromolecules

Alpeshkumar MALDE

Version 2 posted 17 December 2024

32

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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

514

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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

780

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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

890

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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

2,050

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3

Citations

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

586

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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

1,319

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,455

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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

510

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Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,037

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Refine Search

70 results in Force Field in Keywords: Force Field

GROLIGFF – GROMOS force field compatible parameters for Heteromolecules

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

Two Faces of the Two Phase Thermodynamic Model

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

ChemPer: An Open Source Tool for Automatically Generating SMIRKS Patterns

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

Toward Learned Chemical Perception of Force Field Typing Rules

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Extensive Evaluation of Force Fields for G-Quadruplexes

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

70 results in Keywords: Force Field