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Physical Chemistry

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Theoretical and Computational Chemistry

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Alice Allen

4 results in Authors: Alice Allen

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

553

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

2,475

Downloads

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

1,641

Downloads

Theoretical and Computational Chemistry

Linear Atomic Cluster Expansion Force Fields for Organic Molecules: beyond RMSE

David Peter Kovacs, Cas van der Oord, Jiri Kucera, Alice Allen, Daniel Cole, Christoph Ortner, Gabor Csanyi

Version 4 posted 12 October 2021

2,201

Downloads