Crystallographic Software M o P r o
{ Mo lecular P r o perties }
Laboratoire de Cristallographie & Modelisation des Materiaux Mineraux & Biologiques (CRM2)
CNRS Université H. Poincaré Faculté des Sciences entrée 3B Bd des Aiguillettes Vandoeuvre les Nancy France.
Authors : Christian Jelsch Benoît Guillot Niels Hansen Claude Lecomte Virginie Pichon-Pesme
Contact if you want to use the program
please register;
here
MoPro is a crystallographic program dedicated to :
* the structure and electron density refinement at subatomic resolution ( d ~ 0.4 - 0.7 Angstrom )
using a multipolar atom model
* the refinement of structures at atomic resolution ( d~ 0.7 - 1 .2 Angstrom )
using multipolar atoms transferred from a charge density databank .
* display maps of related properties : electron density, electrostatic potential . ..
The domain of application extends from
* from organic and organometallic molecules, mineral crystals
* to biological macromolecules (proteins, DNA, ARN)
The program allows the application of original Restraints and Constraints to the molecular structure and the charge density.
MoPro includes stereochemical and dynamical analysis functionalities and creates CIF files for publication.
The program uses multipolar atoms which describe
more precisely the molecular electron density
that with the spherical atom aproximation
. an octapole :
Equation of the Hansen & Coppens pseudo-atom model :
where Spherical Core Spherical Valence Multipolar Valence
- P val is the valence electron population
- k k’ are expansion/contraction coefficients
- P lm are the multipoles populations.
- y lm are spherical harmonic functions.
The deformation of the electron density represents the displacement of the atomic electron clouds
due to covalent bonding and intermolecular interactions :
Structure
of
protein
crambin
Accumulation of
Electron Density
due to
Chemical Bonding
in the Main-Chain
Peptide Planes
of CrambinCa
/
H-N
\
C=O
/
Ca
Distribution:
MoPro is written in Fortran90 and can be run on PC windows, PC linux, DEC alpha, silicon graphic platforms.
The current version MoPro.3 is a beta version still under development.
An executable program and documentation is available from the authors upon request.
For biological macromolecules, the program is not routine yet and we recommend a collaboration for the structure and electron density analysis of such systems.
The software may be run in a parallel mode (OPEN MP) on silicon graphics Origin 2000 in the case of macro-molecular refinement at subatomic resolution. Efficient algorithms (sparse matrix and conjugate gradients) have been implemented to increase the speed.
