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Networks & cell functioning - PCE

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PCE (Protein Continuum Electrostatics) performs the calculation of the electrostatic potentials for a protein by solving numerically the Poisson-Boltzmann equation (the Finite Difference Poisson- Boltzmann method, FDPB). It is a server adaptation of the MEAD potential program (MEAD: Macroscopic Electrostatics with Atomic Detail, D. Bashford).

Two types of services are currently proposed: electrostatic potentials calculation and pKa calculations
-  PCE-pot : electrostatic potentials are displayed on the molecular surface with a color-code with DINO)
-  PCE-pKa : return pKint, pK1/2, pH-dependent protonation curves of all titratable groups, estimated pI and Electrostatic interaction energy (kcal/mole) between titratable groups).


see online : PCE online

last update : 2/02/2006

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