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

Iñigo Marcos-Alcalde; Eduardo López-Viñas; Paulino Gómez-Puertas

doi:10.1093/bioinformatics/btz649

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

Bioinformatics. 2020 Feb 1;36(3):956-958. doi: 10.1093/bioinformatics/btz649.

Authors

Iñigo Marcos-Alcalde^{1

2}, Eduardo López-Viñas², Paulino Gómez-Puertas¹

Affiliations

¹ Molecular Modelling Group, Centro de Biología Molecular Severo Ochoa, CBMSO (Consejo Superior de Investigaciones Científicas-Universidad Autónoma de Madrid, CSIC-UAM), Cabrera, CL Nicolás 1, E-28049 Madrid, Spain.
² Biosciences Research Institute, School of Experimental Sciences, Universidad Francisco de Vitoria, UFV, Building E, Ctra. M-515 Pozuelo-Majadahonda Km 1,800, Pozuelo de Alarcón, Madrid 28223, Spain.

PMID: 31418769
DOI: 10.1093/bioinformatics/btz649

Abstract

Summary: 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.

Availability and implementation: MEPSAnd is freely available (under GPLv3 license) at: http://bioweb.cbm.uam.es/software/MEPSAnd/.

Supplementary information: Supplementary data are available at Bioinformatics online.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Software*