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Altering the orientation of proteins on self-assembled monolayers: a computational study

Trzaskowski, Bartosz and Leonarski, Filip and Les´, Andrzej and Adamowicz, Ludwik (2008) Altering the orientation of proteins on self-assembled monolayers: a computational study. Biomacromolecules, 9 (11). pp. 3239-3245. ISSN 1525-7797. doi:10.1021/bm800806n.

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A combined computational docking-molecular dynamics study has been performed on a system consisting of cytochrome c protein and alkanethiol self-assembled monolayers of various geometries. The results suggest that the orientation of the protein on the surface may be controlled or altered by means of designing specific structural motifs on the surface. The proposed computational approach may be used as a fast and reliable tool to complement other theoretical and experimental techniques of exploring other protein-surface interfaces.

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Additional Information:© 2008 American Chemical Society. Received July 19, 2008; Revised Manuscript Received September 2, 2008. We acknowledge NSF grant no. 0303863 and CPU time from the University of Arizona supercomputing center and the Interdisciplinary Centre for Mathematical and Computational Modelling in Warsaw. Figures 1-3 were created using the PyMol visualization package.
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Subject Keywords:molecular-dynamics simulations; nonpolar soft surfaces; cytochrome-c; electron-transfer; Brownian dynamics; adsorption; distributions; films; heme; interfaces
Issue or Number:11
Record Number:CaltechAUTHORS:TRZbm08
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:13351
Deposited By: Tony Diaz
Deposited On:22 Apr 2009 22:51
Last Modified:08 Nov 2021 22:37

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