東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Molecular conformational sampling us...

Teodoro, Miguel L.

Linked to FindBook

Google Book

Amazon

博客來

Molecular conformational sampling using collective coordinate expansive spaces.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Molecular conformational sampling using collective coordinate expansive spaces./
Author:	Teodoro, Miguel L.
Description:	65 p.
Notes:	Source: Masters Abstracts International, Volume: 42-05, page: 1768.
Contained By:	Masters Abstracts International42-05.
Subject:	Computer Science. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1419136
ISBN:	0496239082

Molecular conformational sampling using collective coordinate expansive spaces.
Teodoro, Miguel L.

Molecular conformational sampling using collective coordinate expansive spaces. - 65 p.

Source: Masters Abstracts International, Volume: 42-05, page: 1768.

Thesis (M.S.)--Rice University, 2004.

Poor conformational sampling is the most significant problem in determining stable molecular conformations and free energy changes in molecular systems. This problem is particularly difficult for large molecules such as proteins for which the dimensionality of the conformational space can be of thousands of degrees of freedom. In this work we describe a new method, collective coordinate expansive spaces, for efficient conformational sampling of molecules. The new method performs a dimensional reduction of the molecular system using principal components analysis in dihedral space. The reduced dimensionality representation is subsequently used for conformational sampling by means of a randomized exploration technique. The new method was tested for conformational sampling of four different molecular systems and compared to existing sampling methods. The initial conformational dimensionality of the model systems ranged from 8 to 228 degrees of freedom. The new method displayed the best conformational coverage for systems larger than 36 degrees of freedom.

ISBN: 0496239082Subjects--Topical Terms:

626642
Computer Science.

Molecular conformational sampling using collective coordinate expansive spaces.
LDR:01925nmm 2200277 4500 001 1846943
005 20051103093604.5
008 130614s2004 eng d
020 $a 0496239082
035 $a (UnM)AAI1419136
035 $a AAI1419136
040 $a UnM $c UnM
100 1 $a Teodoro, Miguel L. $3 1935029
245 1 0 $a Molecular conformational sampling using collective coordinate expansive spaces.
300 $a 65 p.
500 $a Source: Masters Abstracts International, Volume: 42-05, page: 1768.
500 $a Adviser: Lydia E. Kavraki.
502 $a Thesis (M.S.)--Rice University, 2004.
520 $a Poor conformational sampling is the most significant problem in determining stable molecular conformations and free energy changes in molecular systems. This problem is particularly difficult for large molecules such as proteins for which the dimensionality of the conformational space can be of thousands of degrees of freedom. In this work we describe a new method, collective coordinate expansive spaces, for efficient conformational sampling of molecules. The new method performs a dimensional reduction of the molecular system using principal components analysis in dihedral space. The reduced dimensionality representation is subsequently used for conformational sampling by means of a randomized exploration technique. The new method was tested for conformational sampling of four different molecular systems and compared to existing sampling methods. The initial conformational dimensionality of the model systems ranged from 8 to 228 degrees of freedom. The new method displayed the best conformational coverage for systems larger than 36 degrees of freedom.
590 $a School code: 0187.
650 4 $a Computer Science. $3 626642
650 4 $a Biophysics, General. $3 1019105
690 $a 0984
690 $a 0786
710 2 0 $a Rice University. $3 960124
773 0 $t Masters Abstracts International $g 42-05.
790 1 0 $a Kavraki, Lydia E., $e advisor
790 $a 0187
791 $a M.S.
792 $a 2004
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=1419136