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Phys Rev Lett. 2003 Aug 1;91(5):058305. Epub 2003 Aug 1.

Replica-exchange method using the generalized effective potential.

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School of Chemistry, Seoul National University, Seoul 151-742, Korea.


We propose an effective scheme for fast conformational searches by combining the replica exchange method (REM) with the generalized effect potential concept. The present method introduces the "q" value from the effective potential as a coupling parameter. It is found that the new method not only requires a much smaller number of replicas than the conventional REM, but also makes it possible to perform effective conformational sampling of complex systems with correct distributions maintained. The advantage of the present method has been demonstrated with in vacuo alanine dipeptide using a molecular dynamics simulation.

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