Subject: Commercial posting

From: Pierre Mougenot <[email-masked]>
Date: Tue, 18 Feb 92 10:15 FWT

Dear Sir,
 
To be be sure that we will not break the rules of the Computational
Chemistry List, please find enclosed a brief description of our
3 commercial software in Molecular Modelling.
Can you forward this announcement and archive it into the index?
With my best regards
 
Pierre Mougenot
 
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   BIOSTRUCTURE S.A.
   Les Algorithmes  Bat. Euclide
   Parc d'Innovation,
   67400 Illkirch  FRANCE
   Phone: (33) 88 67 98 00
   Fax:   (33) 88 67 98 01
 
   Biostructure provides the means to optimize research and
   give solutions for biochemistry and chemistry through
   multifunctional modelling software. The software can cope
   with all molecules, from the most complex biological macro-
   molecules to the smallest drugs. Moreover, a wide variety
   of powerful calculation modules can be accessed through the
   software allowing for methodologies ranging from quantum
   mechanics to classical mechanics, as well as numerous tools
   for building structures, and manipulation and analysis of
   data.

   PRO-EXPLORE: Protein Engineering and Biochemical Design.
 
   Combining sequence analysis and modelling capabilities,
   PRO-EXPLORE is a toolset for the investigation of the
   structure/activity relationship.
   Sequence analysis is done through a multiple sequence
   editor and a multi-alignment algorithm with modules for
   homology searches, prediction algorithms and database
   investigation tools. The information extracted from the
   primary structure can be used for 3D modelling by different
   methods: construction by homologous fragments, site-
   directed mutagenesis, loop modelling or generation of
   conformers from secondary structure parameter assignment.
   Optimization of the generated models can be achieved with a
   module for structure refinement.

   PRO-SIMULATE: Molecular Simulation and Drug/Biomolecular
   Design
 
   PRO-SIMULATE integrates a set of versatile tools to analyse
   the behaviour of complex systems by means of classical
   molecular mechanics and dynamics.
   With PRO-SIMULATE a model is built from scratch or imported
   from a different environment. Input data for any kind of
   GROMOS run are prepared to perform simulations of the
   molecular system in vacuo or in water. To analyse resulting
   trajectories, basic tools are provided which define and
   display graphs in independent windows: properties can be
   plotted in 2D or 3D with different representation modes
   and/or directly on the molecular surfaces.
   A 3D molecular database is included for building conformers
   from fragments. An extended molecular description is
   available with complete access to force fields other than
   GROMOS: AMBER and AMBER/OPLS. In addition, an editor of
   force field parameters allows the modification or creation
   of any atomic type. Various models of water or non-aqueous
   solvent can be created for any kind of liquid simulation.

   PRO-QUANTUM: Small Molecules/Drug Design and Reaction
   Chemistry
 
   For small molecules, PRO-QUANTUM allows the analysis of
   their electronic properties by means of quantum chemistry
   calculations.
   An extended building module gives the capability to build a
   model from scratch or from fragments. Alternatively, a 2D
   model can be drawn and different 3D conformations generated
   with a Distance Geometry algorithm.
   The full graphic interface to semi-empirical and ab initio
   packages allows interactive preparation and control of any
   kind of run.
   Calculated properties such as population analysis,
   molecular orbitals, density maps, electrostatic potentials
   or vibrational analysis can be displayed according to
   different representations (graphs, surfaces, vectors,
   contour maps, etc.)

   All the packages are first a graphic interface presenting a
   mouse and menu-driven environment, giving easy access to
   intuitive commands. Multiple views allow simultaneous
   visualization of different molecules or different
   representation modes for comparative studies.
 
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