Electrostatic Tools is a program package that
aims to assist in developing of the next-generation molecular electrostatic
models with an enhanced molecular electrostatic potential (MEP)
anisotropy. The programs are developed at the
Laboratory of Medicinal Chemistry
of Department of Chemistry, Lomonosov Moscow State University.
It provides the researcher with tools to fit and for work with
customizable atomic multipole moments (up to a quadrupole) and
extra-point charges. The models obtained are intended to use for
description of an electrostatic part of such highly anisotropic moieties
as oxygens, nitrogens with lone pairs and heavy halogens (Cl, Br, I)
for halogen bonding.
Electrostatic Tools allows the user to:
Perform fit of atomic charges and multipoles relative to reference electrostatic potential
Precisely control topological symmetry constraints
Specify the atoms for multipole placement with SMARTS patterns
Fine-tune the orientation of the multipoles
Add additional multipole expansion centers
Fit models with extra-point centers on arbitrary atoms
Optimize position of arbitrary number of extra-points
Process the results in Perl or Python with our library
Mail us
Oleg I. Titov (support, implementation and scientific advisory)
Dr. Dmitry A. Shulga (scientific advisory and future collaboration)
Dr. Vladimir A. Palyulin (future collaboration)