Speaker
Mr
Ionut Vasile
(IFIN-HH)
Description
ISyMAB is an integrated framework that provides secured access to a distributed set of molecular dynamics tools for modeling and simulation of large bio-systems using high-performance computing. It relies upon open-source software (such as NAMD, MMTSB tool set, VMD) and in-house developed analysis scripts, which are made available through a
user-friendly graphical interface.
ISyMAB brings a significant contribution to the optimization of the creation of the files needed by the job management system and the simulation description files. Also, it minimizes the time between successive runs, making the nodes within the HPC clusters run with maximum efficiency.
The use and the performances of the framework is illustrated through the molecular dynamics study of an acid-sensing ion channel in a 200x200 Angstrom lipid bilayer simulated within a 800 000 atoms system.
Primary author
Mr
Ionut Vasile
(IFIN-HH)
Co-author
Mr
Dragos Ciobanu-Zabet
(IFIN-HH)
