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Yannick G. Spill, Guillaume Bouvier and Michael Nilges A convective replica-exchange method for sampling new energy basins Journal of Computational Chemistry 34

Version of Record online: 7 SEP 2012 | DOI: 10.1002/jcc.23113

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Replica-exchange is a powerful simulation method for sampling protein energy landscapes. However, when tackling severely frustrated systems, this method might take a long time to reach equilibrium and find all free energy basins. Here, a simple modification of the exchange method is presented, in which one of the replicas steadily raises or lowers its temperature, while maintaining the correct equilibrium distributions. Results show that the proposed method is twice as fast as the standard method.

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