Insights into Molecular Recognition: Multi-Resolution Simulations of Proteins and their Hydration Shells to Capture both Global Fluctuations and Chemical Detail
| Autor: | Fogarty, A. C., Fiorentini, R., Kremer, K., Potestio, R. |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Zdroj: | NIC Series Jülich : Forschungszentrum Jülich GmbH, Zentralbibliothek, NIC Series 49, 127-135 (2018). NIC Symposium 2018 NIC Symposium 2018NIC Symposium 2018, Jülich, Germany, 2018-02-22-2018-02-23 |
| Popis: | Multi-resolution representations of soft matter systems are modelling strategies that allow the concurrent usage of different levels of model accuracy in the same simulation setup. These approaches unite the advantages of computationally less expensive representations and quantitatively accurate all-atom models. Here we report on the usage of such methods for the calculation of solvation and binding free energies for small biologically significant solutes and the enzyme lysozyme. The method is shown to correctly reproduce the same quantities as computed in reference, all-atom simulations, thus paving the way not only for computationally efficient free energy calculations, rather also for the investigation of the physico-chemical properties of relevant biomolecules. |
| Databáze: | OpenAIRE |
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