Subject: MEPSIM

From: juanjo <[email-masked]>
Date: Tue, 11 Jan 1994 19:05:33 UTC+0100

Announcemment of MEPSIM 2.1 package

MEPSIM is a computational system developped by the Department of Medical
Informatics of the Institut Municipal d'Investigacio Medica of Barcelona.
It permits an integrated computation and analysis of the Molecular
Electrostatic Potential (MEP). It includes the following main modules:

   MEPMIN: A program 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 program uses the exact
   definition of MEP.

   MEPCOMP: This program computes a similarity coefficient between the
   MEP distributions of two molecules and finds their relative position that
   maximizes this electrostatic similarity.

   MEPCONF: Performs  the  same  process  than MEPCOMP, but
   considering not only the relative position of both molecules but also a
   conformational degree of freedom of one of them.

   MEPPLA:  A program that supplies the MEP values for the points of a
   grid defined on a plane which is defined by any set of three points. The
   results of this program can be easily converted into isopotential lines
   using third parties graphical software.

   UTILITIES: Programs  for  use outputs  of computational methods:
   Mopac, Gaussian9x, Gamess US and UK. There are  a program useful 
   for  visualize  graphically  the  MEP  using  INSIGHT  package.
   (Biosym Tech; San Diego;CA)

It is assumed that the user has a general knowledge about molecular modeling
and quantum chemistry. We recommend the reading of the following papers to 
become familiarized with the methods that lie under these programs.

 Automatic determination of mep patterns of molecules and its aplication
 to caffeine metabolism inhibitors.
   F.Sanz, F.Manaut, J.Jose, J.Segura, M.Carbo, R. de la Torre.
   Journal of Molecular Structure (Theochem) 170(1988),171-180.

 Automatic search for maximum similarity between molecular electrostatic
 potential distributions.
  F.Manaut, F.Sanz, J.Jose, M.Milesi.
  Journal of Computed-Aided Molecular Design ,5(1991),371-380.

 Automatic Determination of maximum electrostatic alignment between
 methotrexate and dihidrofolic acid.
  F.Manaut, E.Lozoya, F.Sanz.
  In Qsar:Rational approaches to the design of bioactive compounds.
  C.Silipo and A.Vittoria(editors) 1991.Elsevier .p339-342.

 Maximum electrostatic similarity between biomolecules optimizing both
 relative biomolecules optimizing both relative positions and conformations.
  F.Sanz, F.Manaut , J.A.Sanchez and E.Lozoya.
  Journal of Molecular Structure (Theochem) 230(1991) 437-446.

 MEPSIM:A computational package for analysis and comparison of molecular
 electrostatic potentials.
  F.Sanz, F.Manaut, J.Rodriguez, E.Lozoya, E.Lopez de Briñas.
  Journal of Computer-Aided Molecular Design 7,(1993)337-347.

 *MEPSIM runs on VAX/VMS and SGI computers . There is a limited version for 
  386's and 486's with DOS or MS-Windows.

 *Prices:

   MEPSIM is not expensive. Very low prices for academic institutions.

   If you have interested in MEPSIM . Please send a mail to

                 Juanjo Lozano.
                 [email-masked]
                 Ferran Sanz.
                 [email-masked]
                 Francesc Manaut.
                 [email-masked]