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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Matthew Habgood

2 results in Authors: Matthew Habgood

Theoretical and Computational Chemistry

Adaptive Lambda Scheduling: A method for computational efficiency in Free Energy Perturbation simulations

Scott Midgley, Sofia Bariami, Matthew Habgood, Mark Mackey

Version 1 posted 22 April 2024

126

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1

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Biological and Medicinal Chemistry

Active learning FEP using 3D-QSAR for prioritizing bioisosteres in medicinal chemistry

Venkata Krishnan Ramaswamy, Matthew Habgood, Mark Mackey

Version 1 posted 11 November 2024

113

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