Subject: ZAP: Electrostatics for Sybyl

From: "Dr. David N. Haney" <[email-masked]>
Date: Fri, 19 Jan 2001 00:15:11 -0800

ZAP: Electrostatics for Sybyl

EduSoft, is pleased to announce the immediate availability of Zap 1.00S
for Sybyl.  Zap is a brand new Poisson-Boltzmann solver written in a
collaboration between eduSoft LC and OpenEye Scientific Software
(www.eyesopen.com).
  We are excited to bring new rapid and accurate electrostatics potential
calculation capability to the Sybyl user community.  We feel that this is
a missing piece of the puzzle for many problems in structure-based drug
discovery.  In some preliminary experiments, we have compared the Zap
electrostatic field to the simple CoMFA electrostatic field and found
significantly better PLS statistics for the Zap field type.  Zap is
extremely fast: even fairly complex proteins can be analyzed in a matter
of a minute or two.  The value of the Poisson-Boltzmann algorithm for
describing the electrostatics around proteins has been well reviewed,
e.g., Nicholls, A.; Honig, B. Science 1995, 268, 1144-1149.
  The following capabilities are present in Zap 1.00S: Calculation of Atomic
Potentials and Energies from atomic charge, Calculation of 3D Potential Maps
for contour display or CoMFA, and Calculation of Solvation Energy (for
discrete molecules or as an AutoFill item in the Molecular Spreadsheet).
  Please visit eduSoft's web site to learn more about ZAP and our other
software programs:  http://www.edusoft-lc.com/
  HINT: logP, 3D hydrophobicity, ligand design, score for docking
MOLCONN-Z: molecular connectivity, information indices, analysis of DB search
HASL: deconvolute complex 3D problem by assigning values to 3D lattice

David N. Haney, Ph.D.
[email-masked]