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Theoretical and Computational Chemistry

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ABFE

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3 results in Keywords: ABFE

Theoretical and Computational Chemistry

Challenges of Absolute Binding Free Energies for Membrane Exposed Binding Pockets

Charlie Cook, Irfan Alibay, Nithishwer Anand Mouroug, Ewa Chudyk, Ron Knegtel, Philip Biggin

Version 1 posted 13 August 2024

383

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1

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Theoretical and Computational Chemistry

Endless Data for Drug Discovery Pipeline Validation for Free – Computational Chemistry’s Gift

Version 2 posted 28 October 2024

246

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Theoretical and Computational Chemistry

Tuning Potential Functions to Host–Guest Binding Data

Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, Michael K. Gilson

Version 2 posted 14 December 2023

576

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