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dc.contributor.authorKussell, Edo
dc.contributor.authorShimada, Jun
dc.contributor.authorShakhnovich, Eugene I.
dc.date.accessioned2019-10-11T12:28:52Z
dc.date.issued2002
dc.identifier.citationKussell, E., J. Shimada, and E. I. Shakhnovich. 2002. “A Structure-Based Method for Derivation of All-Atom Potentials for Protein Folding.” Proceedings of the National Academy of Sciences99 (8): 5343–48. https://doi.org/10.1073/pnas.072665799.
dc.identifier.issn0027-8424
dc.identifier.issn0744-2831
dc.identifier.issn1091-6490
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:41534342*
dc.description.abstractA method for deriving all-atom protein folding potentials is presented and tested on a three-helix bundle protein, as well as on hairpin and helical sequences. The potentials obtained are composed of a contact term between pairs of atoms, and a local density term for each atom, mimicking solvent exposure preferences. Using this potential in an all-atom protein folding simulation, we repeatedly folded the three-helix bundle, with the lowest energy conformations having a C-alpha distance rms from the native structure of less than 2 A. Similar results were obtained for the hairpin and helices by using different potentials. We derived potentials for several different proteins and found a high correlation between the derived parameters, suggesting that a potential of this form eventually could be found that folds multiple, unrelated proteins at the atomic level of detail.
dc.language.isoen_US
dc.publisherNational Academy of Sciences
dash.licenseLAA
dc.titleA structure-based method for derivation of all-atom potentials for protein folding
dc.typeJournal Article
dc.description.versionVersion of Record
dc.relation.journalProceedings of the National Academy of Sciences of the United States of America
dash.depositing.authorShakhnovich, Eugene Isaacovitch::f6c3b099a5c771576073eb9a31658d2e::600
dc.date.available2019-10-11T12:28:52Z
dash.workflow.comments1Science Serial ID 89356
dc.identifier.doi10.1073/pnas.072665799
dash.source.volume99;8
dash.source.page5343


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