Scheduled System Maintenance on May 29th, 2015:
IEEE Xplore will be upgraded between 11:00 AM and 10:00 PM EDT. During this time there may be intermittent impact on performance. We apologize for any inconvenience.
By Topic

Integrated tools for molecular dynamics simulation data analysis in the MolDynGrid virtual laboratory

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$31 $13
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

5 Author(s)
Savytskyi, O.V. ; Inst. of Mol. Biol. & Genetics, Kiev, Ukraine ; Sliusar, I.A. ; Yesylevskyy, S.O. ; Stirenko, S.G.
more authors

Existing molecular modeling software and different techniques of molecular dynamics trajectories analysis were evaluated in terms of subsequent integration into the MolDynGrid virtual laboratory services. GROMACS 4 molecular dynamics package contains the most comprehensive set of analytical programs, thus the standard analytical tools in MolDynGrid were based on this software. G_correlation tool was ported to GPU which dramatically increased its productivity. Scripting capabilities of VMD software were used for certain non-standard analysis techniques, while complex and computationally intensive techniques were implemented using Pteros molecular modeling library. Parallel execution of analytical programs was implemented in MolDynGrid by a set of internally developed scripts.

Published in:

Intelligent Data Acquisition and Advanced Computing Systems (IDAACS), 2011 IEEE 6th International Conference on  (Volume:1 )

Date of Conference:

15-17 Sept. 2011