Cart (Loading....) | Create Account
Close category search window
 

Grid-based nonequilibrium multiple-time scale molecular dynamics/Brownian dynamics simulations of ligand-receptor interactions in structured protein systems

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

3 Author(s)
Yaohang Li ; Dept. of Comput. Sci., Florida State Univ., Tallahassee, FL, USA ; Mascagni, Michael ; Peters, M.H.

In the hybrid Molecular Dynamics (MD)/Brownian Dynamics (BD) algorithm for simulating the long-time, nonequilibrium dynamics of receptor-ligand interactions, the evaluation of the force autocorrelation function can be computationally costly but fortunately is highly amenable to multimode processing methods. In this paper, taking advantage of the computational grid's large-scale computational resources and the nice characteristics of grid-based Monte Carlo applications, we developed a grid-based receptor-ligand interactions simulation application using the MD/BD algorithm. We expect to provide high-performance and trustworthy computing for analyzing long-time dynamics of proteins and protein-protein interaction to predict and understand cell signaling processes and small molecule drug efficacies. Our preliminary results showed that our grid-based application could provide a faster and more accurate computation for the force autocorrelation function in our MD/BD simulation than previous parallel implementations.

Published in:

Cluster Computing and the Grid, 2003. Proceedings. CCGrid 2003. 3rd IEEE/ACM International Symposium on

Date of Conference:

12-15 May 2003

Need Help?


IEEE Advancing Technology for Humanity About IEEE Xplore | Contact | Help | Terms of Use | Nondiscrimination Policy | Site Map | Privacy & Opting Out of Cookies

A not-for-profit organization, IEEE is the world's largest professional association for the advancement of technology.
© Copyright 2014 IEEE - All rights reserved. Use of this web site signifies your agreement to the terms and conditions.