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- W2788282959 endingPage "1761" @default.
- W2788282959 startingPage "1754" @default.
- W2788282959 abstract "To perform computationally efficient concurrent multiscale simulations of biological macromolecules in solution, where the all-atom (AT) models are coupled to supramolecular coarse-grained (SCG) solvent models, previous studies resorted to modified AT water models, such as the bundled-simple point charge (SPC) models, that use semiharmonic springs to restrict the relative movement of water molecules within a cluster. Those models can have a significant impact on the simulated biomolecules and can lead, for example, to a partial unfolding of a protein. In this work, we employ the recently developed alternative approach with a dynamical clustering algorithm, SWINGER, which enables a direct coupling of original unmodified AT and SCG water models. We perform an adaptive resolution molecular dynamics simulation of a Trp-Cage miniprotein in multiscale water, where the standard SPC water model is interfaced with the widely used MARTINI SCG model, and demonstrate that, compared to the corresponding full-blown AT simulations, the structural and dynamic properties of the solvated protein and surrounding solvent are well reproduced by our approach." @default.
- W2788282959 created "2018-03-06" @default.
- W2788282959 creator A5011413105 @default.
- W2788282959 creator A5015672483 @default.
- W2788282959 creator A5062095380 @default.
- W2788282959 date "2018-02-13" @default.
- W2788282959 modified "2023-10-13" @default.
- W2788282959 title "Multiscale Simulation of Protein Hydration Using the SWINGER Dynamical Clustering Algorithm" @default.
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