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

Simple item page
dc.citation.firstpage453en_US
dc.citation.issueNumber1en_US
dc.citation.journalTitleJournal of Chemical Theory and Computationen_US
dc.citation.lastpage460en_US
dc.citation.volumeNumber14en_US
dc.contributor.authorBoninsegna, Lorenzoen_US
dc.contributor.authorBanisch, Ralfen_US
dc.contributor.authorClementi, Ceciliaen_US
dc.contributor.orgCenter for Theoretical Biological Physicsen_US
dc.date.accessioned2018-06-27T14:39:40Zen_US
dc.date.available2018-06-27T14:39:40Zen_US
dc.date.issued2018en_US
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.en_US
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.en_US
dc.identifier.doihttps://doi.org/10.1021/acs.jctc.7b00990en_US
dc.identifier.urihttps://hdl.handle.net/1911/102296en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
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.en_US
dc.titleA Data-Driven Perspective on the Hierarchical Assembly of Molecular Structuresen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
BoninsegnaBanischClementi2017.pdf
Size:
11.82 MB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Faculty Publications
Chemistry Publications