Metaheuristic techniques for conformational search
The drawback in conformational search (CS) is in locating the most stable conformation of a molecule with the minimum potential energy based on a mathematical function. The number of local minima grows exponentially with molecular size and this makes it that more difficult to arrive at a solution. I...
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| 格式: | 文件 |
| 语言: | English |
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Fast Track Publications
2016
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| 在线阅读: | http://psasir.upm.edu.my/id/eprint/54795/1/Metaheuristic%20techniques%20for%20conformational%20search.pdf |
| _version_ | 1825931097957990400 |
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| author | Lim, Siew Mooi Sulaiman, Md. Nasir Mustapha, Norwati Md. Sultan, Abu Bakar |
| author_facet | Lim, Siew Mooi Sulaiman, Md. Nasir Mustapha, Norwati Md. Sultan, Abu Bakar |
| author_sort | Lim, Siew Mooi |
| collection | UPM |
| description | The drawback in conformational search (CS) is in locating the most stable conformation of a molecule with the minimum potential energy based on a mathematical function. The number of local minima grows exponentially with molecular size and this makes it that more difficult to arrive at a solution. It had been confirmed that CS belongs to the category of NP-hard (non-deterministic polynomial time) problem. Such complexity requires an equally long amount of time to achieve resolution. This phenomenon is thus known as the 'combinatorial explosion'. Metaheuristic techniques have been constantly used in solving CS problems. These population-based probabilistic techniques explore conformational space by random perturbation of atomic Cartesian coordinates or the torsion angles of rotatable bonds. These methods focus on exploring a search space with maximum efficacy. With one or more solutions in the beginning, metaheuristic method follows with a more iterative approach to optimize the search in promising areas away from local solutions. This method is often employed in circumstances where the exact solution methods are unfeasible within a limited time frame. As such, this paper presents various past metaheuristics approaches that have been brought forth in regards to the problem of an effective exploration of the conformational states of molecular systems. Each metaheuristic method is accompanied by its advantages and disadvantages. The concepts of each approach will be explained and their respective applications are discussed. |
| first_indexed | 2024-03-06T09:21:35Z |
| format | Article |
| id | upm.eprints-54795 |
| institution | Universiti Putra Malaysia |
| language | English |
| last_indexed | 2024-03-06T09:21:35Z |
| publishDate | 2016 |
| publisher | Fast Track Publications |
| record_format | dspace |
| spelling | upm.eprints-547952018-04-24T06:52:11Z http://psasir.upm.edu.my/id/eprint/54795/ Metaheuristic techniques for conformational search Lim, Siew Mooi Sulaiman, Md. Nasir Mustapha, Norwati Md. Sultan, Abu Bakar The drawback in conformational search (CS) is in locating the most stable conformation of a molecule with the minimum potential energy based on a mathematical function. The number of local minima grows exponentially with molecular size and this makes it that more difficult to arrive at a solution. It had been confirmed that CS belongs to the category of NP-hard (non-deterministic polynomial time) problem. Such complexity requires an equally long amount of time to achieve resolution. This phenomenon is thus known as the 'combinatorial explosion'. Metaheuristic techniques have been constantly used in solving CS problems. These population-based probabilistic techniques explore conformational space by random perturbation of atomic Cartesian coordinates or the torsion angles of rotatable bonds. These methods focus on exploring a search space with maximum efficacy. With one or more solutions in the beginning, metaheuristic method follows with a more iterative approach to optimize the search in promising areas away from local solutions. This method is often employed in circumstances where the exact solution methods are unfeasible within a limited time frame. As such, this paper presents various past metaheuristics approaches that have been brought forth in regards to the problem of an effective exploration of the conformational states of molecular systems. Each metaheuristic method is accompanied by its advantages and disadvantages. The concepts of each approach will be explained and their respective applications are discussed. Fast Track Publications 2016-03 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/54795/1/Metaheuristic%20techniques%20for%20conformational%20search.pdf Lim, Siew Mooi and Sulaiman, Md. Nasir and Mustapha, Norwati and Md. Sultan, Abu Bakar (2016) Metaheuristic techniques for conformational search. International Research Journal of Engineering and Technology (IRJET), 3 (3). pp. 671-678. ISSN 2395-0072; ESSN: 2395 -0056 https://www.irjet.net/vol3-issue3 |
| spellingShingle | Lim, Siew Mooi Sulaiman, Md. Nasir Mustapha, Norwati Md. Sultan, Abu Bakar Metaheuristic techniques for conformational search |
| title | Metaheuristic techniques for conformational search |
| title_full | Metaheuristic techniques for conformational search |
| title_fullStr | Metaheuristic techniques for conformational search |
| title_full_unstemmed | Metaheuristic techniques for conformational search |
| title_short | Metaheuristic techniques for conformational search |
| title_sort | metaheuristic techniques for conformational search |
| url | http://psasir.upm.edu.my/id/eprint/54795/1/Metaheuristic%20techniques%20for%20conformational%20search.pdf |
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