Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Helen M. Deeks; Rebecca K. Walters; Stephanie R. Hare; Michael B. O’Connor; Adrian J. Mulholland; David R. Glowacki

doi:10.1371/journal.pone.0228461

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Open Access

Peer-reviewed

Research Article

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Helen M. Deeks,

Roles Formal analysis, Investigation, Writing – original draft

Affiliations Intangible Realities Laboratory, School of Chemistry, University of Bristol, Bristol, England, United Kingdom, Department of Computer Science, University of Bristol, Bristol, England, United Kingdom, Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, England, United Kingdom
⨯
Rebecca K. Walters,

Roles Formal analysis, Investigation

Affiliations Intangible Realities Laboratory, School of Chemistry, University of Bristol, Bristol, England, United Kingdom, Department of Computer Science, University of Bristol, Bristol, England, United Kingdom, Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, England, United Kingdom
⨯
Stephanie R. Hare,

Roles Formal analysis, Validation

Affiliation Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, England, United Kingdom

http://orcid.org/0000-0003-3153-143X

⨯
Michael B. O’Connor,

Roles Software

Affiliations Intangible Realities Laboratory, School of Chemistry, University of Bristol, Bristol, England, United Kingdom, Department of Computer Science, University of Bristol, Bristol, England, United Kingdom, Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, England, United Kingdom
⨯
Adrian J. Mulholland ,

Roles Supervision, Writing – review & editing

* E-mail: adrian.mulholland@bristol.ac.uk (AJM); glowacki@bristol.ac.uk (DRG)

Affiliation Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, England, United Kingdom
⨯
David R. Glowacki

Roles Conceptualization, Funding acquisition, Project administration, Supervision, Writing – review & editing

* E-mail: adrian.mulholland@bristol.ac.uk (AJM); glowacki@bristol.ac.uk (DRG)

Affiliations Intangible Realities Laboratory, School of Chemistry, University of Bristol, Bristol, England, United Kingdom, Department of Computer Science, University of Bristol, Bristol, England, United Kingdom, Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, England, United Kingdom

http://orcid.org/0000-0002-9608-3845

⨯

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Helen M. Deeks,
Rebecca K. Walters,
Stephanie R. Hare,
Michael B. O’Connor,
Adrian J. Mulholland,
David R. Glowacki

Published: March 11, 2020
https://doi.org/10.1371/journal.pone.0228461

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