Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data.

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dc.contributor.author Allison, Jane R
dc.contributor.author Hertig, Samuel
dc.contributor.author Missimer, John H
dc.contributor.author Smith, Lorna J
dc.contributor.author Steinmetz, Michel O
dc.contributor.author Dolenc, Jožica
dc.coverage.spatial United States
dc.date.accessioned 2022-05-24T22:29:38Z
dc.date.available 2022-05-24T22:29:38Z
dc.date.issued 2012-10
dc.identifier.citation (2012). Journal of Chemical Theory and Computation, 8(10), 3430-3444.
dc.identifier.issn 1549-9618
dc.identifier.uri https://hdl.handle.net/2292/59490
dc.description.abstract NMR experiments provide detailed structural information about biological macromolecules in solution. However, the amount of information obtained is usually much less than the number of degrees of freedom of the macromolecule. Moreover, the relationships between experimental observables and structural information, such as interatomic distances or dihedral angle values, may be multiple-valued and may rely on empirical parameters and approximations. The extraction of structural information from experimental data is further complicated by the time- and ensemble-averaged nature of NMR observables. Combining NMR data with molecular dynamics simulations can elucidate and alleviate some of these problems, as well as allow inconsistencies in the NMR data to be identified. Here, we use a number of examples from our work to highlight the power of molecular dynamics simulations in providing a structural interpretation of solution NMR data.
dc.format.medium Print-Electronic
dc.language eng
dc.publisher American Chemical Society (ACS)
dc.relation.ispartofseries Journal of chemical theory and computation
dc.rights Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher.
dc.rights.uri https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm
dc.subject Generic health relevance
dc.subject Science & Technology
dc.subject Physical Sciences
dc.subject Chemistry, Physical
dc.subject Physics, Atomic, Molecular & Chemical
dc.subject Chemistry
dc.subject Physics
dc.subject FREE R-VALUE
dc.subject STRUCTURE REFINEMENT
dc.subject DISTANCE RESTRAINTS
dc.subject BIOMOLECULAR SIMULATION
dc.subject SEQUENCE IDENTITY
dc.subject GROMOS SOFTWARE
dc.subject LOCAL-ELEVATION
dc.subject TIME
dc.subject CONSISTENT
dc.subject COUPLINGS
dc.subject 0601 Biochemistry and Cell Biology
dc.subject 0306 Physical Chemistry (incl. Structural)
dc.subject 0299 Other Physical Sciences
dc.subject 0307 Theoretical and Computational Chemistry
dc.subject 0803 Computer Software
dc.title Probing the Structure and Dynamics of Proteins by Combining Molecular Dynamics Simulations and Experimental NMR Data.
dc.type Journal Article
dc.identifier.doi 10.1021/ct300393b
pubs.issue 10
pubs.begin-page 3430
pubs.volume 8
dc.date.updated 2022-04-28T03:27:12Z
dc.rights.holder Copyright: The author en
dc.identifier.pmid 26592994 (pubmed)
pubs.author-url https://www.ncbi.nlm.nih.gov/pubmed/26592994
pubs.end-page 3444
pubs.publication-status Published
dc.rights.accessrights http://purl.org/eprint/accessRights/RetrictedAccess en
pubs.subtype Journal Article
pubs.elements-id 739591
pubs.org-id Science
pubs.org-id Biological Sciences
dc.identifier.eissn 1549-9626
pubs.record-created-at-source-date 2022-04-28
pubs.online-publication-date 2012-07-30


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