MEPSA: Minimum Energy Pathway Analysis for energy landscapes.
MEPSA: Minimum Energy Pathway Analysis for energy landscapes. A cross-platform user friendly tool for the analysis of energy landscapes from a transition state theory perspective. Some of its most relevant features are: identification of all the barriers and minima of the landscape at once, description of maxima edge profiles, detection of the lowest energy path connecting two minima and generation of transition state theory diagrams along these paths. By June 2024, it has been cited 79 times.
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/MEPSA
Documentation: http://bioweb.cbm.uam.es/software/MEPSA
Publications DOI: doi:10.1093/bioinformatics/btv453
Institution: Centro de Biología Molecular Severo Ochoa (CBM)
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