A bias-exchange approach to protein folding
dc.contributor.author | Piana, Stefano | |
dc.contributor.author | Laio, A. | |
dc.date.accessioned | 2017-01-30T11:51:10Z | |
dc.date.available | 2017-01-30T11:51:10Z | |
dc.date.created | 2008-11-12T23:32:39Z | |
dc.date.issued | 2007 | |
dc.identifier.citation | Piana, Stefano and Laio, Alessandro. 2007. A bias-exchange approach to protein folding. Journal of Physical Chemistry B 111 (17): 4553-4559. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/15651 | |
dc.description.abstract |
By suitably extending a recent approach [G. Bussi et al, J Am Chem Soc 2006, 128, 13435] we introduce a powerful methodology that allows the parallel reconstruction of the free energy of a system in a virtually unlimited number of variables. Multiple metadynamics simulations of the same system at the same temperature are performed, biasing each replica with a time-dependent potential constructed in a different set of collective variables. Exchanges between the bias potentials in the different variables are periodically allowed according to a replica exchange scheme. Due to the efficaciously multidimensional nature of the bias the method allows exploring complex free energy landscapes with high efficiency. The usefulness of the method is demonstrated by performing an atomistic simulation in explicit solvent of the folding of a Triptophane cage miniprotein. It is shown that the folding free energy landscape can be fully characterized starting from an extended conformation using only 40 ns of simulation on 8 replicas. | |
dc.publisher | American Chemical Society | |
dc.relation.uri | http://pubs.acs.org/cgi-bin/article.cgi/jpcbfk/2007/111/i17/pdf/jp067873l.pdf | |
dc.relation.sponsoredby | http://purl.org/au-research/grants/arc/DP0558938 | |
dc.subject | Trp-cage | |
dc.subject | protein folding | |
dc.subject | molecular dynamics simulation | |
dc.subject | free energy | |
dc.subject | replica exchange | |
dc.subject | Metadynamics | |
dc.title | A bias-exchange approach to protein folding | |
dc.type | Journal Article | |
dcterms.source.volume | 111 | |
dcterms.source.number | 17 | |
dcterms.source.month | may | |
dcterms.source.startPage | 4553 | |
dcterms.source.endPage | 4559 | |
dcterms.source.title | Journal of Physical Chemistry B | |
curtin.note |
The website for the Journal of Physical Chemistry B is available at: | |
curtin.identifier | EPR-2236 | |
curtin.accessStatus | Open access | |
curtin.faculty | Department of Applied Chemistry | |
curtin.faculty | Division of Engineering, Science and Computing | |
curtin.faculty | Faculty of Science |