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. 2005 Jul 1;33(Web Server issue):W372-5.
doi: 10.1093/nar/gki365.

PCE: Web Tools to Compute Protein Continuum Electrostatics

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Free PMC article

PCE: Web Tools to Compute Protein Continuum Electrostatics

Maria A Miteva et al. Nucleic Acids Res. .
Free PMC article

Abstract

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 pK(a) 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 pK(a) 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.

Figures

Figure 1
Figure 1
Electrostatic potential distributions on the lysozyme surface from −3.0 kcal/mol/e (red) to +3.0 kcal/mol/e (blue).

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