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Theoretical and Computational Chemistry

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Noora Aho

4 results in Authors: Noora Aho

Theoretical and Computational Chemistry

phbuilder: a tool for efficiently setting up constant pH molecular dynamics simulations in GROMACS

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

Version 1 posted 11 August 2023

811

Downloads

Theoretical and Computational Chemistry

Do all paths lead to Rome? How reliable is umbrella sampling along a single path?

Noora Aho, Gerrit Groenhof, Pavel Buslaev

Version 2 posted 23 May 2024

915

Downloads

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

639

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2

Citations

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

2,352

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2

Citations