The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Rizzi, Andrea; Jensen, Travis; Slochower, David R; Aldeghi, Matteo; Gapsys, Vytautas; Ntekoumes, Dimitris; Bosisio, Stefano; Papadourakis, Michail; Henriksen, Niel M.; de Groot, Bert L; Cournia, Zoe; Dickson, Alex; Michel, Julien; Gilson, Michael K.; Shirts, Michael R.; Mobley, David L; Chodera, John D.

doi:10.1007/s10822-020-00290-5

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The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

Author(s): Andrea Rizzi , Travis Jensen , David R. Slochower , Matteo Aldeghi , Vytautas Gapsys , Dimitris Ntekoumes , Stefano Bosisio , Michail Papadourakis , Niel M. Henriksen , Bert L. de Groot , Zoe Cournia , Alex Dickson , Julien Michel , Michael K. Gilson , Michael R. Shirts , David L. Mobley , John D. Chodera

Publication date (Electronic): January 27 2020

Journal: Journal of Computer-Aided Molecular Design

Publisher: Springer Science and Business Media LLC

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GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

Mark Abraham, Teemu Murtola, Roland Schulz … (2015)

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Comparison of simple potential functions for simulating liquid water

William L Jorgensen, Jayaraman Chandrasekhar, Jeffry Madura … (1983)

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Molecular dynamics with coupling to an external bath

H. J. C. Berendsen, J. Postma, W. van Gunsteren … (1984)

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Andrea Rizzi: (View ORCID Profile)

David R. Slochower: (View ORCID Profile)

Matteo Aldeghi: (View ORCID Profile)

Vytautas Gapsys: (View ORCID Profile)

Niel M. Henriksen: (View ORCID Profile)

Bert L. de Groot: (View ORCID Profile)

Zoe Cournia: (View ORCID Profile)

Alex Dickson: (View ORCID Profile)

Julien Michel: (View ORCID Profile)

Michael K. Gilson: (View ORCID Profile)

Michael R. Shirts: (View ORCID Profile)

David L. Mobley: (View ORCID Profile)

John D. Chodera: (View ORCID Profile)

Journal

Title: Journal of Computer-Aided Molecular Design

Abbreviated Title: J Comput Aided Mol Des

Publisher: Springer Science and Business Media LLC

ISSN (Print): 0920-654X

ISSN (Electronic): 1573-4951

Publication date Created: May 2020

Publication date (Electronic): January 27 2020

Publication date (Print): May 2020

Volume: 34

Issue: 5

Pages: 601-633

Article

DOI: 10.1007/s10822-020-00290-5

PubMed ID: 31984465

SO-VID: 1ec51ef2-5658-4741-bda1-cac050585d93

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The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations

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Renewable Energy - Geothermal

Most cited references 125

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

Comparison of simple potential functions for simulating liquid water

Molecular dynamics with coupling to an external bath

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