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ProSim: development of a user-friendly molecular modelling package

Heindl, Hans and Kiss, Tamas and Terstyanszky, Gabor and Weingarten, Noam and Afrough, Babak and Greenwell, Pamela (2010) ProSim: development of a user-friendly molecular modelling package. In: Hicks, Martin G. and Kettner, Carsten, (eds.) Proceedings of the International Beilstein Symposium on Glyco-Bioinformatics: Bits ‘n’ Bytes of Sugars, October 4th – 8th, 2009, Potsdam, Germany. Beilstein-Institut zur Fo¨rderung der Chemischen Wissenschaften, pp. 61-85. ISBN 9783832527198

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Official URL: http://www.beilstein-institut.de/download/612/06_g...


We have developed and tested a user-friendly automated molecular modelling workflow with a web-based interface. The workflow has been tested using protein: drug, enzyme: substrate and lectin: sugar interactions. The work presented here involves studies using 3 glycosidases (a human mannosidase, a viral neuraminidase and a protozoan sialidase). We have illustrated the utility of the workflow using the mannosidase and thio-saccharide inhibitor. We have shown the limitations of such in silico technology when working with enzymes like the viral neuraminidase in which dynamic conformation changes take place during the binding or where access to the active site is blocked by a loop or a single residue. The viral neuraminidase inhibitor does not bind to the protozoan sialidase suggesting that such inhibitors would have no use in therapeutic strategies.

Item Type:Book Section
Research Community:University of Westminster > Life Sciences, School of
University of Westminster > Electronics and Computer Science, School of
ID Code:9014
Deposited On:20 Jan 2011 11:12
Last Modified:27 Aug 2014 16:41

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