We develope a new free-energy method, based on the combination of parallel tempering and metadynamics, and apply this method to the calculation of the free-energy landscape of the folding β hairpin in explicit water. We show that the combined method greatly improves the performance of both parallel tempering and metadynamics. In particular, we are able to sample the high free-energy regions, which are not accessible with conventional parallel tempering. We use our results to calculate the difference in entropy and enthalpy between the folded and the unfolded state and to characterize the most populated configurations in the relevant free-energy basins.

Free-Energy Landscape for β Hairpin Folding from Combined Parallel Tempering and Metadynamics / Bussi, G.; Gervasio, F. L.; Laio, A.; Parrinello, M.. - In: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. - ISSN 0002-7863. - 128:41(2006), pp. 13435-13441. [10.1021/ja062463w]

Free-Energy Landscape for β Hairpin Folding from Combined Parallel Tempering and Metadynamics

Bussi, G.;Laio, A.;
2006-01-01

Abstract

We develope a new free-energy method, based on the combination of parallel tempering and metadynamics, and apply this method to the calculation of the free-energy landscape of the folding β hairpin in explicit water. We show that the combined method greatly improves the performance of both parallel tempering and metadynamics. In particular, we are able to sample the high free-energy regions, which are not accessible with conventional parallel tempering. We use our results to calculate the difference in entropy and enthalpy between the folded and the unfolded state and to characterize the most populated configurations in the relevant free-energy basins.
2006
128
41
13435
13441
Bussi, G.; Gervasio, F. L.; Laio, A.; Parrinello, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/15037
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