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alchemical free energy

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3 results in Keywords: alchemical free energy

Theoretical and Computational Chemistry

Automated Adaptive Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 1 posted 18 June 2024

771

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1

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Theoretical and Computational Chemistry

Large Scale Study of Ligand-Protein Relative Binding Free Energy Calculations: Actionable Predictions from Statistically Robust Protocols

Agastya P Bhati, Peter V. Coveney

Version 2 posted 02 March 2022

530

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Physical Chemistry

The origin of pressure resistance in deep-sea lactate dehydrogenase

Simon Maguire, Savannah Mercer, Heather Wiebe

Version 2 posted 17 October 2024

110

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