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ICM-REBEL Electrostatics


Use ICM-REBEL to calculate the accurate electrostatic potential of a molecule using boundary element algorithm, and generate a 3D surface skin model colored by potential.

ICM-REBEL: The ICM-REBEL module allows to solve the Poisson equation for a molecule without a grid and with exact positions of electric charges. REBEL is a new powerful implementation of the boundary element method with analytical molecular surface as dielectric boundary. This method is fast (takes seconds for a protein) and accurate. REBEL stands for Rapid Exact-Boundary ELectrostatics. The energy calculated by this method consists of the intramolecular Coulomb energy and the solvation energy which can be analyzed separately. With REBEL, you can easily and quickly calculate and evaluate the following:

Electrostatics: Evaluate separate components of the electrostatic free energy. Use these energies in structure prediction by global energy optimization in a double energy scheme.

Color by Potential:

This REBEL feature calculates the electrostatic potential away from the surface of the graphics object and colors surface elements according to this potential from red to blue. The potential is calculated either by the REBEL boundary element solution of the Poisson equation, or, if option fast is specified, by a simple Coulomb formula.

Drug Binding Energy: Used in conjunction with the electrostatic solvation component, ICM-REBEL allows you to determine the specific energy for binding. This includes determinine the electrostatic component of drug-receptor binding activity.

Maps: Map the electrostatic potential and its isopotential contours for a accurate and detailed representation of your model.

ICM-Rebel is included in the ICM-Pro package.

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