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- W1995876612 abstract "Generalised-ensemble algorithms for isobaric–isothermal molecular simulations are described in this article. In addition to the multibaric–multithermal algorithm and replica-exchange method for the isobaric–isothermal ensemble, which have already been proposed, the simulated tempering method for this ensemble is explained in detail. Molecular dynamics simulations were performed with these algorithms for an alanine dipeptide system in explicit water molecules to test the effectiveness of the algorithms. It was found that these generalised-ensemble algorithms are all useful for conformational sampling of complex systems such as biomolecular systems in the isobaric–isothermal ensemble." @default.
- W1995876612 created "2016-06-24" @default.
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- W1995876612 date "2012-04-01" @default.
- W1995876612 modified "2023-10-17" @default.
- W1995876612 title "Generalised-ensemble algorithms for studying temperature and pressure dependence of complex systems" @default.
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- W1995876612 doi "https://doi.org/10.1080/08927022.2011.651139" @default.
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