Various molecular dynamics (MD) methods in generalized ensemble are described.Multicanonical MD, replica-exchange MD, and simulated tempering MD are first explained.  Secondly, their combinations and their multi-dimensional extensions are introduced.  These methods in generalized ensemble are applied to biomolecular systems, and the results are presented.  Especially, the protein folding problem wasstudied by these methods, and their resutlts are described in detail.

Molecular dynamics methods in generalized ensemble

239th National Meeting (2010)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.