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dc.contributor.authorTowse, Clare-Louise*
dc.contributor.authorDaggett, V.*
dc.date.accessioned2017-03-06T13:43:19Z
dc.date.available2017-03-06T13:43:19Z
dc.date.issued2015-05-01
dc.identifier.citationTowse C and Daggett V (2015) Modeling Protein Folding Pathways. In: Parrill AL and Lipkowitz KB (Eds.) Reviews in Computational Chemistry. Vol 28. Hoboken, NJ, US: John Wiley & Sons, Inc.en_US
dc.identifier.urihttp://hdl.handle.net/10454/11549
dc.descriptionNoen_US
dc.description.abstractThis chapter gives an introduction to protein simulation methodology aimed at experimentalists and graduate students new to in silico investigations. More emphasis is placed on the knowledge needed to select appropriate simulation protocols, leaving theoretical and mathematical depth for other texts to take care of. The chapter explains some of the more practical considerations of performing simulations of proteins, in particular, the additional considerations required when studying protein folding where nonnative environments are modeled. Forced unfolding simulations are highly relevant and invaluable in characterizing proteins naturally exposed to mechanical stress as a component of their biological function. The chapter illustrates this utility by discussing research that has been done primarily on the giant muscle protein titin. Using Molecular dynamics (MD) simulations to investigate protein folding faces two main challenges. The most obvious relates to the timescale of protein folding and the computational expense required for adequate sampling.en_US
dc.description.sponsorshipNIHen_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttp://dx.doi.org/10.1002/9781118889886.ch3en_US
dc.subjectForced unfolding simulations; Molecular dynamics simulation; Protein folding; Protein simulation methodologyen_US
dc.titleModeling Protein Folding Pathwaysen_US
dc.status.refereedYesen_US
dc.typeBook chapteren_US
dc.type.versionNo full-text in the repositoryen_US


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