This title appears in the Scientific Report :
2018
Please use the identifier:
http://hdl.handle.net/2128/18510 in citations.
Insights into Molecular Recognition: Multi-Resolution Simulations of Proteins and their Hydration Shells to Capture both Global Fluctuations and Chemical Detail
Insights into Molecular Recognition: Multi-Resolution Simulations of Proteins and their Hydration Shells to Capture both Global Fluctuations and Chemical Detail
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...
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Personal Name(s): | Fogarty, A. C. |
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Fiorentini, R. / Kremer, K. / Potestio, R. | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: |
NIC Symposium 2018 |
Imprint: |
Jülich
Forschungszentrum Jülich GmbH, Zentralbibliothek
2018
|
Physical Description: |
127 - 135 |
Conference: | NIC Symposium 2018, Jülich (Germany), 2018-02-22 - 2018-02-23 |
Document Type: |
Contribution to a book Contribution to a conference proceedings |
Research Program: |
Addenda |
Series Title: |
NIC Series
49 |
Link: |
OpenAccess |
Publikationsportal JuSER |
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. |