Optimization techniques in molecular structure and function elucidation

This paper discusses recent optimization approaches to the protein side-chain prediction problem, protein structural alignment, and molecular structure determination from X-ray diffraction measurements. The machinery employed to solve these problems has included algorithms from linear programming, d...

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Vydáno v:Computers & chemical engineering Ročník 33; číslo 12; s. 2055 - 2062
Hlavní autor: Sahinidis, Nikolaos V.
Médium: Journal Article
Jazyk:angličtina
Vydáno: England Elsevier Ltd 01.12.2009
Témata:
Bioinformatics
Molecular structure and function
Optimization
Molecular structure and function
Bioinformatics
Optimization
ISSN:0098-1354, 1873-4375
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Shrnutí:This paper discusses recent optimization approaches to the protein side-chain prediction problem, protein structural alignment, and molecular structure determination from X-ray diffraction measurements. The machinery employed to solve these problems has included algorithms from linear programming, dynamic programming, combinatorial optimization, and mixed-integer nonlinear programming. Many of these problems are purely continuous in nature. Yet, to this date, they have been approached mostly via combinatorial optimization algorithms that are applied to discrete approximations. The main purpose of the paper is to offer an introduction and motivate further systems approaches to these problems.
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ISSN:0098-1354
1873-4375
DOI:10.1016/j.compchemeng.2009.06.006