ELViM: Exploring Biomolecular Energy Landscapes through Multidimensional Visualization

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorScience and Technology of São Paulo (IFSP)-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorRice University-
Autor(es): dc.contributorEindhoven University of Technology-
Autor(es): dc.creatorViegas, Rafael Giordano-
Autor(es): dc.creatorMartins, Ingrid B. S.-
Autor(es): dc.creatorSanches, Murilo Nogueira-
Autor(es): dc.creatorOliveira Junior, Antonio B.-
Autor(es): dc.creatorCamargo, Juliana B. de-
Autor(es): dc.creatorPaulovich, Fernando V.-
Autor(es): dc.creatorLeite, Vitor B. P.-
Data de aceite: dc.date.accessioned2025-08-21T21:47:35Z-
Data de disponibilização: dc.date.available2025-08-21T21:47:35Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-04-22-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.jcim.4c00034-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/299551-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/299551-
Descrição: dc.descriptionMolecular dynamics (MD) simulations provide a powerful means of exploring the dynamic behavior of biomolecular systems at the atomic level. However, analyzing the vast data sets generated by MD simulations poses significant challenges. This article discusses the energy landscape visualization method (ELViM), a multidimensional reduction technique inspired by the energy landscape theory. ELViM transcends one-dimensional representations, offering a comprehensive analysis of the effective conformational phase space without the need for predefined reaction coordinates. We apply the ELViM to study the folding landscape of the antimicrobial peptide Polybia-MP1, showcasing its versatility in capturing complex biomolecular dynamics. Using dissimilarity matrices and a force-scheme approach, the ELViM provides intuitive visualizations, revealing structural correlations and local conformational signatures. The method is demonstrated to be adaptable, robust, and applicable to various biomolecular systems.-
Descrição: dc.descriptionFederal Institute of Education Science and Technology of São Paulo (IFSP), São Paulo-
Descrição: dc.descriptionDepartment of Physics São Paulo State University (UNESP) Institute of Biosciences Humanities and Exact Sciences, São José do Rio Preto-
Descrição: dc.descriptionCenter for Theoretical Biological Physics Rice University-
Descrição: dc.descriptionDepartment of Mathematics and Computer Science Eindhoven University of Technology-
Descrição: dc.descriptionDepartment of Physics São Paulo State University (UNESP) Institute of Biosciences Humanities and Exact Sciences, São José do Rio Preto-
Formato: dc.format3443-3450-
Idioma: dc.languageen-
Relação: dc.relationJournal of Chemical Information and Modeling-
???dc.source???: dc.sourceScopus-
Título: dc.titleELViM: Exploring Biomolecular Energy Landscapes through Multidimensional Visualization-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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