MEPSA specifications


Unique identifier OMICS_17040
Alternative name Minimum Energy Path Surface Analysis
Software type Package/Module
Interface Graphical user interface
Restrictions to use None
Input format TXT
Output format TXT
Operating system Unix/Linux
Programming languages Python
License GNU General Public License version 3.0
Computer skills Medium
Stability Stable
Source code URL
Maintained Yes


No version available



  • person_outline Paulino Gomez-Puertas

Publication for Minimum Energy Path Surface Analysis

MEPSA citation


Two step ATP driven opening of cohesin head

Sci Rep
PMCID: 5468275
PMID: 28607419
DOI: 10.1038/s41598-017-03118-9

[…] tal-energies for each map) are depicted in Fig. . In each case, the minimum energy pathway along the calculated free-energy surfaces (cyan and red lines on the maps in Fig. ) was calculated using the MEPSA algorithm, by extracting the minimum free-energy path of the reaction from the substrate S (the initial ATP molecule) to the product P (final ADP molecule plus inorganic phosphate group), as rep […]

MEPSA institution(s)
Molecular Modelling Group, CBMSO (CSIC-UAM), Madrid, Spain; Departamento de Arquitectura de Computadores y Automática, UCM, Madrid, Spain; Departamento de Física Teórica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC), UAM, Madrid, Spain; Biomol-Informatics SL, Campus UAM, Madrid, Spain
MEPSA funding source(s)
Supported by the Government of Spain (Grant IPT2011-0964-900000) and by the European Social Fund.

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