Resolution exchange simulation

Details Resolution exchange simulation Resolution exchange simulation

2005-02-13

arxiv.org/abs/q-bio/0502014v4

Phys. Rev. Lett. v.96:028105(2006)

Biology

Quantitative Biology

Biomolecules

revised manuscript: 4.2 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.96.028105

We extend replica exchange simulation in two ways, and apply our approaches to biomolecules. The first generalization permits exchange simulation between models of differing resolution -- i.e., between detailed and coarse-grained models. Such ``resolution exchange'' can be applied to molecular systems or spin systems. The second extension is to ``pseudo-exchange'' simulations, which require little CPU usage for most levels of the exchange ladder and also substantially reduces the need for overlap between levels. Pseudo exchanges can be used in either replica or resolution exchange simulations. We perform efficient, converged simulations of a 50-atom peptide to illustrate the new approaches.

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