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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| Published in: | Computers & chemical engineering Vol. 33; no. 12; pp. 2055 - 2062 |
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| Main Author: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
England
Elsevier Ltd
01.12.2009
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| Subjects: | |
| ISSN: | 0098-1354, 1873-4375 |
| Online Access: | Get full text |
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| Summary: | 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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| Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 ObjectType-Article-2 ObjectType-Feature-1 |
| ISSN: | 0098-1354 1873-4375 |
| DOI: | 10.1016/j.compchemeng.2009.06.006 |