From coarse-grain to all-atom: toward multiscale analysis of protein landscapes.

From coarse-grain to all-atom: toward multiscale analysis of protein landscapes. Research Abstract Details 

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From coarse-grain to all-atom: toward multiscale analysis of protein landscapes. Abstract Text:

Allison P Heath,Lydia E Kavraki,Cecilia Clementi,

Multiscale methods are becoming increasingly promising as a way to characterize the dynamics of large protein systems on biologically relevant time-scales. The underlying assumption in multiscale simulations is that it is possible to move reliably between different resolutions. We present a method that efficiently generates realistic all-atom protein structures starting from the C(alpha) atom positions, as obtained for instance from extensive coarse-grain simulations. The method, a reconstruction algorithm for coarse-grain structures (RACOGS), is validated by reconstructing ensembles of coarse-grain structures obtained during folding simulations of the proteins src-SH3 and S6. The results show that RACOGS consistently produces low energy, all-atom structures. A comparison of the free energy landscapes calculated using the coarse-grain structures versus the all-atom structures shows good correspondence and little distortion in the protein folding landscape.

From coarse-grain to all-atom: toward multiscale analysis of protein landscapes. Publishing Authors By Initials

AP Heath,LE Kavraki,C Clementi,

For similar proteins research abstracts see: proteins research

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From coarse-grain to all-atom: toward multiscale analysis of protein landscapes. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Proteins

VOLUME: 68

Page Numbers: 646-61

Journal Abbreviation: Proteins

ISSN: 1097-0134

DAY: 15

MONTH: Aug

YEAR: 2007

From coarse-grain to all-atom: toward multiscale analysis of protein landscapes. Information

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LANGUAGE: eng

NlmUniqueID: 8700181

From coarse-grain to all-atom: toward multiscale analysis of protein landscapes. Keywords Mesh Terms:

KEYWORDS: Proteins

MESH TERMS: chemistry

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Substance Name: Proteins

Registry Number: 0

Grant and Affiliation Information for From coarse-grain to all-atom: toward multiscale analysis of protein landscapes.

AFFILIATION: Department of Computer Science, Rice University, Houston, Texas 77005, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: GM078988

ACRONYM: GM

MEDLINETA: Proteins

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