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MEPSAnd: minimum energy path surface analysis over n -dimensional surfaces

2019; Oxford University Press; Volume: 36; Issue: 3 Linguagem: Inglês

10.1093/bioinformatics/btz649

ISSN

1367-4811

Autores

Íñigo Marcos‐Alcalde, Eduardo López‐Viñas, Paulino Gómez‐Puertas,

Tópico(s)

Machine Learning in Bioinformatics

Resumo

n-dimensional energy surfaces are becoming computationally accessible, yet interpreting their information is not straightforward. We present minimum energy path surface analysis over n-dimensional surfaces (MEPSAnd), an open source GUI-based program that natively calculates minimum energy paths across energy surfaces of any number of dimensions. Among other features, MEPSAnd can compute the path through lowest barriers and automatically provide a set of alternative paths. MEPSAnd offers distinct plotting solutions as well as direct python scripting.MEPSAnd is freely available (under GPLv3 license) at: http://bioweb.cbm.uam.es/software/MEPSAnd/.Supplementary data are available at Bioinformatics online.

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