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Jesús I. Mendieta-Moreno

dblp:172/0026 · DBLP profile ↗
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1ranked-venue papers
0as first author
0since 2021 · last 2015
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 50% Bioinformatics and computational biology · 50%

Topics — the 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering
computational chemistry
0.212015
MEPSA: minimum energy pathway analysis for energy landscapes · Bioinform. 2015
Bioinformatics and computational biology › computational biophysics
energy landscape analysis
0.212015
MEPSA: minimum energy pathway analysis for energy landscapes · Bioinform. 2015
Bioinformatics and computational biology
minimum energy path
0.212015
MEPSA: minimum energy pathway analysis for energy landscapes · Bioinform. 2015
Computational science and engineering › computational chemistry
molecular simulation
0.212015
MEPSA: minimum energy pathway analysis for energy landscapes · Bioinform. 2015

Methods — techniques the papers use, named apart from their topics

path optimization · 0.2barrier detection · 0.2
YearPublicationVenuePosition
2015 MEPSA: minimum energy pathway analysis for energy landscapes
abstract
UNLABELLED: From conformational studies to atomistic descriptions of enzymatic reactions, potential and free energy landscapes can be used to describe biomolecular systems in detail. However, extracting the relevant data of complex 3D energy surfaces can sometimes be laborious. In this article, we present MEPSA (Minimum Energy Path Surface Analysis), 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. In addition to a built-in plotting system, MEPSA can save most of the generated data into easily parseable text files, allowing more versatile uses of MEPSA's output such as the generation of molecular dynamics restraints from a calculated path. AVAILABILITY AND IMPLEMENTATION: MEPSA is freely available (under GPLv3 license) at: http://bioweb.cbm.uam.es/software/MEPSA/ CONTACT: [email protected]. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
Iñigo Marcos-Alcalde, Javier Setoain, Jesús I. Mendieta-Moreno, Jesús Mendieta, Paulino Gómez-Puertas
Bioinform.3