Combination of generalized-ensemble algorithms and one-dimensional reference interaction site model theory
The article reports an attempt to study the protein folding problem by generalized-ensemble Monte Carlo simulations with reference interaction site model theory. Generalized-ensemble algorithms greatly enhance the configurational space sampling in computer simulations. The reference interaction si...
Збережено в:
| Дата: | 2007 |
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| Автори: | , , , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
Інститут фізики конденсованих систем НАН України
2007
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/118897 |
| Теги: |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Combination of generalized-ensemble algorithms and one-dimensional reference interaction site model theory / A. Mitsutake, M. Kinoshita, F. Hirata, Y. Okamoto // Condensed Matter Physics. — 2007. — Т. 10, № 4(52). — С. 495-508. — Бібліогр.: 32 назв. — англ. |
Репозитарії
Digital Library of Periodicals of National Academy of Sciences of Ukraine| Резюме: | The article reports an attempt to study the protein folding problem by generalized-ensemble Monte Carlo simulations
with reference interaction site model theory. Generalized-ensemble algorithms greatly enhance the
configurational space sampling in computer simulations. The reference interaction site model theory treats
solvent effects with solvent molecular shape and estimate solvation free energy around proteins. We have
developed simulation algorithms which combine generalized-ensemble algorithms and one-dimensional reference
interaction site model theory. This treatment can also use a simulation with three-dimensional reference
interaction site model theory. In this review, we describe the methods and present the results of these simulations
for a peptide. |
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