Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5419277 | Journal of Molecular Structure: THEOCHEM | 2006 | 8 Pages |
Abstract
Molecular dynamics simulations have been performed under periodic boundary conditions and using four non-periodic solvation models. The biomolecular probe in these simulations was a single repeat of the copper-binding octapeptide in the human prion protein, PHGGGWGQ. Although the alternative non-periodic solvation models enable a reduction in computational time, the dynamical disadvantages are considerable when using any of these four non-periodic models. For simulations of systems similar to the test system, periodic boundary conditions are a better alternative than any of the four local models.
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Authors
Eva-Stina Riihimäki, José Manuel MartÃnez, Lars Kloo,