fulltext.study @t Gmail

Global energy minimization of alanine dipeptide via barrier function methods

Paper ID Volume ID Publish Year Pages File Format Full-Text
15262 1398 2011 5 PDF Available
Title
Global energy minimization of alanine dipeptide via barrier function methods
Abstract

This paper presents an interior point method to determine the minimum energy conformation of alanine dipeptide. The CHARMM energy function is minimized over the internal coordinates of the atoms involved. A barrier function algorithm to determine the minimum energy conformation of peptides is proposed. Lennard–Jones 6-12 potential which is used to model the van der Waals interactions in the CHARMM energy equation is used as the barrier function for this algorithm. The results of applying the algorithm for the alanine dipeptide structure as a function of varying number of dihedral angles are reported, and they are compared with that obtained from genetic algorithm approach. In addition, the results for polyalanine structures are also reported.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideResearch highlights► Determining minimum energy conformation of alanine dipeptide. ► Applying interior point method for obtaining minimum energy conformation. ► Lennard–Jones 6-12 potential can be used as barrier function.

Keywords
Barrier function method; Energy minimization; Protein structure prediction; Global optimization
First Page Preview
Global energy minimization of alanine dipeptide via barrier function methods
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us
Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 35, Issue 1, February 2011, Pages 19–23
Authors
, , ,
Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us