Molecular Properties

MoPro is a crystallographic least square refinement package allowing structural and charge density studies of molecules with variable size, ranging from minerals, small compounds to biological macromolecules.

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It implements spherical and non spherical, multipolar model of atomic electron density, the latter being necessary to take into account the deformation of electron density arising from interatomic interactions, which becomes visible and quantifiable at subatomic resolution.

Deformation electron density in the plane of a peptide bond of the 0.62Å resolution RD1 antifreeze protein.

Deformation electron density in the plane of a peptide bond of the 0.62Å resolution RD1 antifreeze protein.

Its complementary program VMoPro allows the computation of derived properties based on the multipolar formalism, as molecular electrostatic potential, topological properties or intermolecular interaction energies.

MoPro and VMoPro are interfaced with the experimental multipolar database, which groups the multipolar parameters necessary to describe the charge density of common protein chemical groups. hence, the transfer of these parameters allows to compute derived electrostatic properties of biological macromolecules obtained at atomic resolution only.

MoPro and VMoPro have the following features :

  • Multipolar and spherical (IAM) models of atomic electron density
  • Matrix inversion or precontitionnate conjugate gradients
  • Isotropic, anisotropic and anharmonic thermal motion modeling
  • Simple and powerfull scripting language
  • Stereochemical and dynamical restraints, with special syntax adapted for large number of atoms
  • New specific Charge density parameters restrains
  • Automated Charge density symmetry and chemical equivalence constrains
  • Automated geometrical constrains
  • Automated Electroneutrality constrain
  • Correction of Disordered solvent scattering by exponential scaling model or bulk methods
  • Multiple analysis tools (stereochemistry, charge density, hydrogen bonding, thermal motion)
  • Crystal, molecular or fragments Electrostatic potential computation
  • Total, valence or multipolar (dipolar, quadripolar ..) electron density computation
  • Topological analysis of electron density : electric field gradient, critical points ..
  • Intermolecular electrostatic interaction energies computation
  • Several file format handling for molecular structure definition (PDB, Shelxl, CIF)
  • Output Properties displayed in 2D plane, or given sampled on 3D grid (XPLOR or GAUSSIAN CUBE file formats)
  • Parallel version (SGI Origin series) for large structures handling
  • Modeling by charged elliptical virtual atoms

…. and much much more !!!