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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Biomolecular simulation

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3 results in Keywords: Biomolecular simulation

Theoretical and Computational Chemistry

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

Christopher Woods, Lester Hedges, Adrian Mulholland, Maturos Malaisree, Paolo Tosco, Hannes Loeffler, Miroslav Suruzhon, Matthew Burman, Sofia Bariami, Stefano Bosisio, Gaetano Calabro, Finlay Clark, Antonia Mey, Julien Michel

Version 1 posted 30 January 2024

161

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Biological and Medicinal Chemistry

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Viivi H. A. Hirvonen, Adrian Mulholland, James Spencer, Marc W. van der Kamp

Version 1 posted 28 January 2020

511

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Theoretical and Computational Chemistry

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,487

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2

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