English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/139912
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

MEPSA: Minimum energy pathway analysis for energy landscapes

AutorMarcos-Alcalde, Íñigo ; Setoain, Javier; Mendieta-Moreno, J. I. ; Mendieta, Jesús ; Gómez-Puertas, Paulino
Fecha de publicación24-jul-2015
EditorOxford University Press
CitaciónBioinformatics 31: 3853- 3855 (2015)
ResumenFrom conformational studies to atomistic descriptions of enzymatic reactions, potential and free energy landscapes can be used to describe biomolecular systems in detail. However, extracting the relevant data of complex 3D energy surfaces can sometimes be laborious. In this article, we present MEPSA (Minimum Energy Path Surface Analysis), a cross-platform user friendly tool for the analysis of energy landscapes from a transition state theory perspective. Some of its most relevant features are: identification of all the barriers and minima of the landscape at once, description of maxima edge profiles, detection of the lowest energy path connecting two minima and generation of transition state theory diagrams along these paths. In addition to a built-in plotting system, MEPSA can save most of the generated data into easily parseable text files, allowing more versatile uses of MEPSA's output such as the generation of molecular dynamics restraints from a calculated path.
URIhttp://hdl.handle.net/10261/139912
DOI10.1093/bioinformatics/btv453
Identificadoresdoi: 10.1093/bioinformatics/btv453
issn: 1460-2059
Aparece en las colecciones: (CBM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
Gómez-PuertasP_MEPSAMinimumEnergyPathaway.pdf293,1 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.