Subject: MEPSIM 2.4

From: "Jordi Villà" <[email-masked]>
Date: Wed, 23 Sep 1998 09:26:01 +0200

MEPSIM (http://www1.imim.es/~mepsim/index.htm) is a computational system
developed by the Department of Medical Computer Sciences of the Institut
Municipal
d'Investigació Mèdica of Barcelona.(1) It permits an integrated
computation and analysis of the Molecular Electrostatic Potential
(MEP). It includes the following main modules:
MEPMIN: A module which allows to find automatically the MEP 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 uses the exact definition of MEP.(2)
MEPCOMP: This module computes a similarity coefficient between the MEP
distributions of two molecules and finds their
relative position that maximizes this electrostatic similarity.(3,4) In
MEPSIM 2.4 there is a new utility that allows the comparison
of the whole MEP distributions of two molecules or only their negative
zones.(5) The second option avoids the influence of the
nuclear positive MEP zones in the comparison. In this option the user
can define the MEP value that limits the negative MEP
zones to be considered.
An earlier version of MEPSIM, that was programmed to run on a VAX
system, included other modules. The migration of
VAX systems to UNIX workstations in many research laboratories, made
convenient to develop a new version of the
MEPSIM package that runs on UNIX SGI machines. Nevertheless some options
of the package have not yet been completely
developed for UNIX SGI systems, so they are not available in this new
version of MEPSIM. On the other side, the capabilities
of the available modules in terms of maximum number of atoms and
orbitals, have been increased.

   1.Sanz F, Manaut F, Rodriguez J, Lozoya E, and López-de-Brinas E,
MEPSIM: A computational package for
     analysis and comparison of moleculra electrostatic potentials. J.
Comput.-Aided Mol. Design, 7(1993)337.
   2.Sanz F, Manaut F, José J, Segura J, Carbó M and De-la-Torre R,
Automatic determination of MEP patterns of
     molecules and its application to cafeine metabolism inhibitors. J.
Mol. Struct. (Theochem) 170(1988)171.
   3.Sanz F, Manaut F, José J and Milesi M, Automatic search for maximun
similarity between molecular electrostatic
     potential distributions. J. Comput.-Aided Mol. Design, 5(1991)371.
   4.Manaut F, Lozoya E and Sanz F, Automatic determination of maximun
electrostatic alingment between
     methotrexate and dihydrofolic acid. In Silipo,C. and Victoria, A.
(Eds) QSAR: Rational Aproaches to the Design of
     Bioactive Compounds, Elsevier, Amsterdam, 1991, pp. 339-342.
   5.Lozoya E, Berges M, Rodriguez J, Sanz F, Loza MI, Moldes VM,
Masaguer CF Comparison of electrostatic
     similarity approaches applied to a series of ketanserin analogues
with 5-HT2A antagonistic activity. Quant
     Struc-Act Relat, 17(1998)199.
--
Jordi Villà
Research Group on Medical Informatics
Carrer del Doctor Aiguader 80
E-08003 Barcelona
Tlf: 34-93-2211009           Fax: 34-93-2213237
[email-masked]          <http://www1.imim.es/~jvilla>