Subject: MIPSIM release

From: Miquel de Caceres <[email-masked]>
Date: Tue, 16 Nov 1999 17:26:42 -0800

MIPSIM 1.1.1 Release Announcement:

Our group is proud to announce the release of a new version of our
program MIPSIM.

MIPSIM is a computational system developed by the Grup de Recerca en
Informatica Medica at IMIM/UPF in order to automatically explore the
Similarities between biomolecules on the basis of molecular interaction
potentials (MIP). It is based on the ideas behind the MEPSIM program,
developed in our group during the last decade. The goal of the old
program MEPSIM was the automatic evaluation of the molecular
electrostatic potential (MEP) features and similarities within a series
of compounds.
The old MEPSIM program has been completely rewritten in a more modular
and sophisticated program called MIPSIM. The latter can be used as an
standalone program for the automatic analysis of biomolecular
similarities but it can also make use of its interfaces to well-known
external programs: a quantum mechanics package (GAMESS), a package for
the computation of molecular interaction potentials (GRID), the
statistical analysis tools developed by the Laboratorio di Chemiometria
of the Universita di Perugia , and visualization packages (INSIGHT(MSI),
gOpenMol).

     MIPSIM includes the following main modules:

         MIN: A module which allows to find automatically the MIP minima
of a molecular system. It supplies the cartesian coordinates of these
minima, their values and all the geometrical relationships between them
(distances, angles and dihedral angles). This module may use on the
quantum mechanical definition of MEP (computed with the GAMESS package),
or MIPs as computed by the program GRID.
         COMP: This module computes a similarity coefficient between the
MIP distributions of pairs of molecules and finds their relative
position that maximizes this MIP-based similarity. The program can
handle up to 100 molecules and build the corresponding pairwise
similarities matrix.

     The current version of the MIPSIM software runs under the Linux and
IRIX operating systems.

     The program is free for academia and can be obtained at

                   http://www1.imim.es/mipsim

MIPSIM has been created at the

Grup de Recerca en Informatica Medica
Institut Municipal d'Investigacio Medica, IMIM
Dep. de Ciencies Experimentals i de la Salut
Universitat Pompeu Fabra