Biomolecular modeling: Goals, problems, perspectives
| Autor: | Chris Oostenbrink, Haibo Yu, Daniel Trzesniak, Markus Christen, Nico F. A. van der Vegt, Dirk Bakowies, Alice Glättli, Indira Chandrasekhar, Merijn Schenk, Daan P. Geerke, Philippe H. Hünenberger, Peter J. Gee, Mika A. Kastenholz, Riccardo Baron, Wilfred F. van Gunsteren, Xavier Daura |
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| Přispěvatelé: | Molecular and Computational Toxicology |
| Jazyk: | angličtina |
| Rok vydání: | 2006 |
| Předmět: | |
| Zdroj: | Angewandte Chemie International Edition in English, 45(25), 4064-92. John Wiley and Sons Ltd van Gunsteren, W F, Bakowies, D, Baron, R, Chandrasekhar, I, Christen, M, Daura, X, Gee, P, Geerke, D P, Glattli, A, Hunenberger, P H, Kastenholz, M, Oostenbrink, C, Schenk, M, Trzesniak, D, van der Vegt, N F A & Yu, H B 2006, ' Biomolecular modeling: Goals, problems, perspectives ', Angewandte Chemie International Edition in English, vol. 45, no. 25, pp. 4064-92 . https://doi.org/10.1002/anie.200502655 |
| ISSN: | 0570-0833 |
| DOI: | 10.1002/anie.200502655 |
| Popis: | Computation based on molecular models is playing an increasingly important role in biology, biological chemistry, and biophysics. Since only a very limited number of properties of biomolecular systems is actually accessible to measurement by experimental means, computer simulation can complement experiment by providing not only averages, but also distributions and time series of any definable quantity, for example, conformational distributions or interactions between parts of systems. Present day biomolecular modeling is limited in its application by four main problems: 1) the force-field problem, 2) the search (sampling) problem, 3) the ensemble (sampling) problem, and 4) the experimental problem. These four problems are discussed and illustrated by practical examples. Perspectives are also outlined for pushing forward the limitations of biomolecular modeling. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA. |
| Databáze: | OpenAIRE |
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