Zap is a software package for calculating and describing the electrostatic potential of molecules. It utilizes a Poisson-Boltzmann solver to analyze the solvent-influenced electrostatic field of molecules. Thus reasonable estimates for a variety of electrostatically important molecular and bi-molecular properties can be made without having to treat each solvent molecule independently. Zap is an advancement of the paradigm that produced the program DelPhi. It has several unique calculational enhancements (described in the Theory chapter of this manual) that increase the stability of the models and significantly enhance the speed of calculations.
This program also has some new calculation results, including using Zap potential maps as 3D QSAR fields and 2D/3D electrostatic descriptors as potential QSAR parameters, that make using electrostatic potentials rather than simple electrostatic terms or fields, much more accessible to molecular modeling practitioners and students.
Calculating an electrostatic potential field in and around a small- or biomacro- molecule.
Calculating solvation energy for a single molecule or a group of small molecules as in a QSAR analysis.
Estimating the binding affinity of a ligand bound to a particular enzyme.
Predicting pKa for residues within a protein.
Calculation of electrostatic metrics for small molecules.
Zap is a copyrighted program of OpenEye Scientific Software and eduSoft, LC.
InsightII, Sketcher, DelPhi and Discover are copyrighted programs of Molecular Simulations, Inc.
Sybyl, CoMFA and the Molecular Spreadsheet are copyrighted programs of Tripos, Inc.
DOCK is a copyrighted program of The Regents, University of California (San Francisco).
IRIS and IRIX are trademarks of Silicon Graphics, Inc.
UNIX is a trademark of Bell Laboratories.