MEPSA

MEPSA (Minimum Energy Path Surface Analysis) is a cross-platform tool for the analysis of energy landscapes from a transition state theory perspective. It identifies all the barriers and minima of the landscape at once, describes maxima edge profiles, detects the lowest energy path connecting two minima and generates transition state theory diagrams along these paths. MEPSA is user-friendly and saves most of the generated data into easily parseable text files, making it versatile for further use.

Topic

Molecular interactions, pathways and networks;Molecular biology;Systems biology;Enzymes

Detail

  • Operation: Modelling and simulation

  • Software interface: Command-line user interface

  • Language: Python

  • License: GNU General Public License v3

  • Cost: Free

  • Version name: 1.4

  • Credit: Fundación Severo Ochoa’ and the ‘Centro de Computación Científica CCC-UAM

  • Input: -

  • Output: -

  • Contact: pagomez@cbm.csic.es;imarcos@cbm.csic.es

  • Collection: -

  • Maturity: -

Publications

  • MEPSA: minimum energy pathway analysis for energy landscapes.
  • Marcos-Alcalde I, et al. MEPSA: minimum energy pathway analysis for energy landscapes. MEPSA: minimum energy pathway analysis for energy landscapes. 2015; 31:3853-5. doi: 10.1093/bioinformatics/btv453
  • https://doi.org/10.1093/bioinformatics/btv453
  • PMID: 26231428
  • PMC: -

Download and documentation

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