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Physical Chemistry

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Theoretical and Computational Chemistry

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Keywords

Atoms-in-molecule

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3 results in Keywords: Atoms-in-molecule

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

1,550

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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

2,228

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Theoretical and Computational Chemistry

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole

Version 1 posted 21 December 2021

477

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