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dc.contributor.authorTowse, Clare-Louise*
dc.contributor.authorRysavy, S.J.*
dc.contributor.authorVulovic, I.M.*
dc.contributor.authorDaggett, V.*
dc.date.accessioned2017-03-06T13:32:53Z
dc.date.available2017-03-06T13:32:53Z
dc.date.issued2016-01-05
dc.identifier.citationTowse C, Rysavy S.J., Vulovic IM (2016) New Dynamic Rotamer Libraries: Data-Driven Analysis of Side-Chain Conformational Propensities. Structure. 24(1):187-199.en_US
dc.identifier.urihttp://hdl.handle.net/10454/11546
dc.descriptionNoen_US
dc.description.abstractMost rotamer libraries are generated from subsets of the PDB and do not fully represent the conformational scope of protein side chains. Previous attempts to rectify this sparse coverage of conformational space have involved application of weighting and smoothing functions. We resolve these limitations by using physics-based molecular dynamics simulations to determine more accurate frequencies of rotameric states. This work forms part of our Dynameomics initiative and uses a set of 807 proteins selected to represent 97% of known autonomous protein folds, thereby eliminating the bias toward common topologies found within the PDB. Our Dynameomics derived rotamer libraries encompass 4.8 × 10(9) rotamers, sampled from at least 51,000 occurrences of each of 93,642 residues. Here, we provide a backbone-dependent rotamer library, based on secondary structure ϕ/ψ regions, and an update to our 2011 backbone-independent library that addresses the doubling of our dataset since its original publication.en_US
dc.description.sponsorshipNIHen_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttp://dx.doi.org/10.1016/j.str.2015.10.017en_US
dc.subjectRotamer library; Molecular dynamics simulation; Protein conformation and dynamics; Protein and peptide designen_US
dc.titleNew Dynamic Rotamer Libraries: Data-Driven Analysis of Side-Chain Conformational Propensitiesen_US
dc.status.refereedYesen_US
dc.date.Accepted2015-10-01
dc.date.application2016-01-05
dc.typeArticleen_US
dc.type.versionNo full-text in the repositoryen_US


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