PCE -- web tools to compute protein continuum electrostatics
What you can do:
Perform protein electrostatic computations.
Highlights:
- PCE is an online service for protein electrostatic computations presently based on the MEAD (macroscopic electrostatics with atomic detail) package.
- 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.
Keywords:
- pK constant prediction tool
- protonation equilibrium constants prediction tool
- protein pKa prediction tool
- protein electrostatic properties analysis tool
- protein electrostatistics
Literature & Tutorials:
This record last updated: 11-17-2005