MIPSIM release

[Miquel de Caceres <mcaceres |-at-| chem1.usc.edu>]

 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