Literature DB >> 15836084

How many dimensions are required to approximate the potential energy landscape of a model protein?

Tamiki Komatsuzaki1, Kyoko Hoshino, Yasuhiro Matsunaga, Gareth J Rylance, Roy L Johnston, David J Wales.   

Abstract

A scheme to approximate the multidimensional potential energy landscape in terms of a minimal number of degrees of freedom is proposed using a linear transformation of the original atomic Cartesian coordinates. For one particular off-lattice model protein the inherent frustration can only be reproduced satisfactorily when a relatively large number of coordinates are employed. However, when this frustration is removed in a Go-type model, the number of coordinates required is significantly lower, especially around the global potential energy minimum. To aid our interpretation of the results we consider modified disconnectivity graphs where a measure of the structural diversity and a metric relation between the stationary points are incorporated.

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Year:  2005        PMID: 15836084     DOI: 10.1063/1.1854123

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  6 in total

1.  Topographical complexity of multidimensional energy landscapes.

Authors:  Gareth J Rylance; Roy L Johnston; Yasuhiro Matsunaga; Chun-Biu Li; Akinori Baba; Tamiki Komatsuzaki
Journal:  Proc Natl Acad Sci U S A       Date:  2006-11-28       Impact factor: 11.205

2.  Accelerated convergence of molecular free energy via superposition approximation-based reference states.

Authors:  Sandeep Somani; Michael K Gilson
Journal:  J Chem Phys       Date:  2011-04-07       Impact factor: 3.488

3.  Biomolecular dynamics: order-disorder transitions and energy landscapes.

Authors:  Paul C Whitford; Karissa Y Sanbonmatsu; José N Onuchic
Journal:  Rep Prog Phys       Date:  2012-06-28

4.  Energy landscape and global optimization for a frustrated model protein.

Authors:  Mark T Oakley; David J Wales; Roy L Johnston
Journal:  J Phys Chem B       Date:  2011-09-09       Impact factor: 2.991

5.  Visualizing energy landscapes with metric disconnectivity graphs.

Authors:  Lewis C Smeeton; Mark T Oakley; Roy L Johnston
Journal:  J Comput Chem       Date:  2014-05-28       Impact factor: 3.376

6.  Interlayer cation exchange stabilizes polar perovskite surfaces.

Authors:  Daniel E E Deacon-Smith; David O Scanlon; C Richard A Catlow; Alexey A Sokol; Scott M Woodley
Journal:  Adv Mater       Date:  2014-09-05       Impact factor: 30.849

  6 in total

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