Open AccessMEPSAnd: minimum energy path surface analysis overn-dimensional surfaces
Author(s) -
Íñigo MarcosAlcalde,
Eduardo LópezViñas,
Paulino GómezPuertas
Publication year - 2019
Publication title -
bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.599
H-Index - 390
eISSN - 1367-4811
pISSN - 1367-4803
DOI - 10.1093/bioinformatics/btz649
Subject(s) - python (programming language) , scripting language , computer science , path (computing) , software , energy (signal processing) , license , mit license , set (abstract data type) , computational science , algorithm , surface (topology) , data mining , theoretical computer science , programming language , geometry , mathematics , operating system , statistics
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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom