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lambda dynamics

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4 results in Keywords: lambda dynamics

Theoretical and Computational Chemistry

Best practices in constant pH MD simulations: accuracy and sampling

Pavel Buslaev, Noora Aho, Anton Jansen, Paul Bauer, Berk Hess, Gerrit Groenhof

Version 1 posted 18 May 2022

659

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2

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Theoretical and Computational Chemistry

Scalable Constant pH Molecular Dynamics in GROMACS

Noora Aho, Pavel Buslaev, Anton Jansen, Paul Bauer, Gerrit Groenhof, Berk Hess

Version 2 posted 27 January 2022

2,375

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2

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Biological and Medicinal Chemistry

Investigating Polypharmacology Through Targeting Known Human Neutrophil Elastase Inhibitors to Proteinase 3

Parveen Gartan, Fahimeh Khorsand, Pushpak Mizar, Juha Ilmari Vahokovski, Luis F Cervantes, Bengt Erik Haug, Ruth Brenk, Charles L. Brooks, Nathalie Reuter

Version 1 posted 07 December 2023

110

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Theoretical and Computational Chemistry

Multisite λ Dynamics for Protein-DNA Binding Affinity Prediction

Carmen Al Masri, Jonah Vilseck, Jin Yu, Ryan Hayes

Version 1 posted 12 September 2024

163

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