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MEPSA: Minimum energy pathway analysis for energy landscapes

AuthorsMarcos-Alcalde, Íñigo ; Setoain, Javier; Mendieta-Moreno, J. I. ; Mendieta, Jesús ; Gómez-Puertas, Paulino
Issue Date24-Jul-2015
PublisherOxford University Press
CitationBioinformatics 31: 3853- 3855 (2015)
AbstractFrom 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.
Identifiersdoi: 10.1093/bioinformatics/btv453
issn: 1460-2059
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