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Predicting minimum energy structure of a peptide via a modified potential smoothing kernel

A global optimization approach is proposed for finding the global minimum energy configuration of a peptide. First, the original nonsmooth total potential energy function of a peptide, composed using the AMBER model, is transformed to a smoother function (shifted-impulsive transformation) via a pro...

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Main Authors: Leong, Wah June, Abu Hassan, Malik
Format: Article
Language:English
Published: Institute for Mathematical Research, Universiti Putra Malaysia 2008
Online Access:http://psasir.upm.edu.my/id/eprint/12595/1/03.LEONG_WAH_JUNE.pdf
http://psasir.upm.edu.my/id/eprint/12595/
http://einspem.upm.edu.my/journal/volume2.2.php
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spelling my.upm.eprints.125952015-06-04T01:38:49Z http://psasir.upm.edu.my/id/eprint/12595/ Predicting minimum energy structure of a peptide via a modified potential smoothing kernel Leong, Wah June Abu Hassan, Malik A global optimization approach is proposed for finding the global minimum energy configuration of a peptide. First, the original nonsmooth total potential energy function of a peptide, composed using the AMBER model, is transformed to a smoother function (shifted-impulsive transformation) via a procedure performed for each pair potential that constitute the total potential energy function. Then, the Potential Smoothing and Search (PSS) procedure is used to provide the global minimum. Based on this procedure global optimum solution is generated for a synthesis peptide named Compstatin. Institute for Mathematical Research, Universiti Putra Malaysia 2008 Article PeerReviewed application/pdf en http://psasir.upm.edu.my/id/eprint/12595/1/03.LEONG_WAH_JUNE.pdf Leong, Wah June and Abu Hassan, Malik (2008) Predicting minimum energy structure of a peptide via a modified potential smoothing kernel. Malaysian Journal of Mathematical Sciences, 2 (2). pp. 29-39. ISSN 1823-8343; ESSN: 2289-750X http://einspem.upm.edu.my/journal/volume2.2.php
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
description A global optimization approach is proposed for finding the global minimum energy configuration of a peptide. First, the original nonsmooth total potential energy function of a peptide, composed using the AMBER model, is transformed to a smoother function (shifted-impulsive transformation) via a procedure performed for each pair potential that constitute the total potential energy function. Then, the Potential Smoothing and Search (PSS) procedure is used to provide the global minimum. Based on this procedure global optimum solution is generated for a synthesis peptide named Compstatin.
format Article
author Leong, Wah June
Abu Hassan, Malik
spellingShingle Leong, Wah June
Abu Hassan, Malik
Predicting minimum energy structure of a peptide via a modified potential smoothing kernel
author_facet Leong, Wah June
Abu Hassan, Malik
author_sort Leong, Wah June
title Predicting minimum energy structure of a peptide via a modified potential smoothing kernel
title_short Predicting minimum energy structure of a peptide via a modified potential smoothing kernel
title_full Predicting minimum energy structure of a peptide via a modified potential smoothing kernel
title_fullStr Predicting minimum energy structure of a peptide via a modified potential smoothing kernel
title_full_unstemmed Predicting minimum energy structure of a peptide via a modified potential smoothing kernel
title_sort predicting minimum energy structure of a peptide via a modified potential smoothing kernel
publisher Institute for Mathematical Research, Universiti Putra Malaysia
publishDate 2008
url http://psasir.upm.edu.my/id/eprint/12595/1/03.LEONG_WAH_JUNE.pdf
http://psasir.upm.edu.my/id/eprint/12595/
http://einspem.upm.edu.my/journal/volume2.2.php
_version_ 1643825080958976000
score 13.211869

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