By Topic

Computer simulations of protein dynamics and thermodynamics

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

1 Author(s)
Case, D.A. ; Dept. of Molecular Biol., Scripps Res. Inst., La Jolla, CA, USA

The computational challenges of producing realistic biomedical simulations are reviewed. Techniques for applying classical mechanics simulation methods to proteins and ways to solve Newton's equations are discussed. Two recent applications of these methods are examined. The first considers the rate at which molecular oxygen binds to myoglobin, an oxygen-storage protein found in muscle. The second application involves the thermodynamics of the binding of oxygen to hemoglobin, a protein that is the major component of red blood cells. The comparison of this biochemical event to one in which oxygen is bound to an unusual variant of hemoglobin illustrates many of the simulation methods commonly used in the pharmaceutical industry to aid in the drug discovery process.<>

Published in:

Computer  (Volume:26 ,  Issue: 10 )