PCE

PCE computes protein electrostatic properties from PDB structures using the MEAD package to calculate pK(a) values and electrostatic potentials.

Key Features:

• Macroscopic Electrostatic Model: Solves the Poisson-Boltzmann equation using finite-difference methods to compute pK(a) values of titratable groups and electrostatic potentials.
• MEAD Implementation: Implements calculations within the MEAD (macroscopic electrostatics with atomic detail) package.
• Input Format Support: Processes protein structures provided in PDB format.
• Visualization Capabilities: Generates electrostatic potential maps projected onto protein molecular surfaces as static or animated color figures.

Scientific Applications:

• Understanding Protein Function: Provides electrostatic profiles of proteins to analyze effects on stability, activity, and intermolecular interactions.
• Drug Design and Development: Produces electrostatic potential maps that inform rational drug design and assessment of ligand–protein interactions.
• Protein Engineering: Supplies pK(a) and electrostatic data to guide sequence or site-specific modifications for altered function or stability.

Methodology:

Solves the Poisson-Boltzmann equation using finite-difference methods as implemented in the MEAD package.