CLUB-MARTINI: Selecting Favourable Interactions amongst Available Candidates, a Coarse-Grained Simulation Approach to Scoring Docking Decoys

Open Access

Peer-reviewed

Research Article

Qingzhen Hou,

Affiliation Center for Integrative Bioinformatics VU (IBIVU), VU University Amsterdam, De Boelelaan 1081A, 1081 HV Amsterdam, The Netherlands
⨯
Marc F. Lensink,

Affiliation University Lille, CNRS, UMR8576 UGSF - Institute for Structural and Functional Glycobiology, F-59000, Lille, France

http://orcid.org/0000-0003-3957-9470

⨯
Jaap Heringa,

Affiliation Center for Integrative Bioinformatics VU (IBIVU), VU University Amsterdam, De Boelelaan 1081A, 1081 HV Amsterdam, The Netherlands
⨯
K. Anton Feenstra

* E-mail: k.a.feenstra@vu.nl

Affiliation Center for Integrative Bioinformatics VU (IBIVU), VU University Amsterdam, De Boelelaan 1081A, 1081 HV Amsterdam, The Netherlands

http://orcid.org/0000-0001-6755-9667

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Crystal structure
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Free energy
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Biochemical simulations
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Molecular dynamics
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Protein interactions
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Protein structure prediction
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Simulation and modeling
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Protein-protein interactions
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