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

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

Info

Members (researchers): Paulino Gomez-Puertas

Research Groups: Molecular Modeling Group

Contact Email: pagomez@cbm.csic.es

Tool Repository: http://bioweb.cbm.uam.es/software/MEPSAnd/

Documentation: http://bioweb.cbm.uam.es/software/MEPSAnd/

Publications DOI: doi:10.1093/bioinformatics/btz649

Institution: Centro de Biología Molecular Severo Ochoa (CBM)

Application domain:

Applications of Computational Biology, Biomolecular simulation, Computational models and simulations, Drug Discovery and design, Structural bioinformatics, Structure-function relationship

Technical details
Type of application
  • R/python package
Software compatibility
  • Linux
  • Windows
Hardware requirements
Programming language
  • Python
Type of containerization
Wrapper type
Input file formats
Output file formats
Compatibility with other tools
  • AMBER
  • OpenMM