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Physical Chemistry

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Theoretical and Computational Chemistry

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Over 3 years

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Keywords

parametrization

Authors

4 results in Keywords: parametrization

Theoretical and Computational Chemistry

Development and Validation of the QUBE Protein Force Field

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

Version 3 posted 23 July 2019

1,619

Downloads

Theoretical and Computational Chemistry

Pitfalls of the Martini Model

Riccardo Alessandri, Paulo C. T. Souza, Sebastian Thallmair, Manuel N. Melo, Alex H. de Vries, Siewert-Jan Marrink

Version 1 posted 16 May 2019

816

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Theoretical and Computational Chemistry

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

541

Downloads

Theoretical and Computational Chemistry

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

Version 2 posted 11 February 2019

2,433

Downloads