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Nucleic Acids Research 2005 33(Web Server Issue):W372-W375; doi:10.1093/nar/gki365
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© The Author 2005. Published by Oxford University Press. All rights reserved
The online version of this article has been published under an open access model. Users are entitled to use, reproduce, disseminate, or display the open access version of this article for non-commercial purposes provided that: the original authorship is properly and fully attributed; the Journal and Oxford University Press are attributed as the original place of publication with the correct citation details given; if an article is subsequently reproduced or disseminated not in its entirety but only in part or as a derivative work this must be clearly indicated. For commercial re-use, please contact journals.permissions{at}oupjournals.org

Article

PCE: web tools to compute protein continuum electrostatics

Maria A. Miteva*, Pierre Tufféry1 and Bruno O. Villoutreix

INSERM U648, University Paris 5 Paris 75006, France 1INSERM U726, EBGM, University Paris 7 France

*To whom correspondence should be addressed at INSERM U648, Faculté des Sciences Pharmaceutiques et Biologiques, 4 avenue de l'Observatoire, 75006 Paris, France. Tel: +33 1 53 73 95 73; Fax: +33 1 53 73 95 74; Email: maria.miteva{at}univ-paris5.fr

Received February 4, 2005. Revised February 24, 2005. Accepted February 24, 2005.

PCE (protein continuum electrostatics) is an online service for protein electrostatic computations presently based on the MEAD (macroscopic electrostatics with atomic detail) package initially developed by D. Bashford [(2004) Front Biosci., 9, 1082–1099]. This computer method uses a macroscopic electrostatic model for the calculation of protein electrostatic properties, such as pKa values of titratable groups and electrostatic potentials. The MEAD package generates electrostatic energies via finite difference solution to the Poisson–Boltzmann equation. Users submit a PDB file and PCE returns potentials and pKa values as well as color (static or animated) figures displaying electrostatic potentials mapped on the molecular surface. This service is intended to facilitate electrostatics analyses of proteins and thereby broaden the accessibility to continuum electrostatics to the biological community. PCE can be accessed at http://bioserv.rpbs.jussieu.fr/PCE.


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