Herramienta web para post-análisis de simulaciones de dinámica molecular

  • Karina Giselle Borgna
  • María Laura Fernández
  • Marcelo Risk

Abstract

This work tries to develop a customized interactive web application that allows to analyze results obtained by molecular dynamics simulations. A tool of these characteristics is a great help in the analysis of the data obtained because allows customizing the analysis or representation of the data. For this study data were generated by the program Gromacs and were incorporated into a database developed in a web environment. For this work, we selected a simulation of a lipid bilayer exposed to an electric field because of the great computational cost in order to generate an application that analyze data regardless of demand that these require. The website was developed using the Django framework, which allows to use Python, while the database was implemented using PostgreSQL. We obtained a web application that allows loading data from a trajectory and generating statistical analysis, graphics and spatial representations. The strength of this application is that it allows to follow each molecule individually but generates individual results and also by groups.
Published
2016-11-12
Section
Scientific articles