A Data-Driven Perspective on the Hierarchical Assembly of Molecular Structures

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dc.citation.firstpage453
dc.citation.issueNumber1
dc.citation.journalTitleJournal of Chemical Theory and Computation
dc.citation.lastpage460
dc.citation.volumeNumber14
dc.contributor.authorBoninsegna, Lorenzo
dc.contributor.authorBanisch, Ralf
dc.contributor.authorClementi, Cecilia
dc.contributor.orgCenter for Theoretical Biological Physics
dc.date.accessioned2018-06-27T14:39:40Z
dc.date.available2018-06-27T14:39:40Z
dc.date.issued2018
dc.description.abstractMacromolecular systems are composed of a very large number of atomic degrees of freedom. There is strong evidence suggesting that structural changes occurring in large biomolecular systems at long time scale dynamics may be captured by models coarser than atomistic, although a suitable or optimal coarse-graining is a priori unknown. Here we propose a systematic approach to learning a coarse representation of a macromolecule from microscopic simulation data. In particular, the definition of effective coarse variables is achieved by partitioning the degrees of freedom both in the structural (physical) space and in the conformational space. The identification of groups of microscopic particles forming dynamical coherent states in different metastable states leads to a multiscale description of the system, in space and time. The application of this approach to the folding dynamics of two proteins provides a revised view of the classical idea of prestructured regions (foldons) that combine during a protein-folding process and suggests a hierarchical characterization of the assembly process of folded structures.
dc.identifier.citationBoninsegna, Lorenzo, Banisch, Ralf and Clementi, Cecilia. "A Data-Driven Perspective on the Hierarchical Assembly of Molecular Structures." <i>Journal of Chemical Theory and Computation,</i> 14, no. 1 (2018) American Chemical Society: 453-460. https://doi.org/10.1021/acs.jctc.7b00990.
dc.identifier.doihttps://doi.org/10.1021/acs.jctc.7b00990
dc.identifier.urihttps://hdl.handle.net/1911/102296
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.
dc.titleA Data-Driven Perspective on the Hierarchical Assembly of Molecular Structures
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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