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Molecular conformational sampling us...

Teodoro, Miguel L.

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Molecular conformational sampling using collective coordinate expansive spaces.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Molecular conformational sampling using collective coordinate expansive spaces./
作者:	Teodoro, Miguel L.
面頁冊數:	65 p.
附註:	Source: Masters Abstracts International, Volume: 42-05, page: 1768.
Contained By:	Masters Abstracts International42-05.
標題:	Computer Science. -
電子資源:	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.
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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.
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