Ab-initio methods for the study of the structure and properties of biologically interesting molecules

Persons :

• Prof. dr.  VAN ALSENOY Christian - Universiteit Antwerpen (UA)
  Financed belgian partner
  Duration: 1/9/1990-31/8/1994
  

Description :

To develop a (Fortran) source code which makes efficient use of the large memory and vector capabilities of supercomputers, and which allows the calculation of Molecular Orbitals and derived quantities for large molecules using methods developed in our laboratory.
To study the geometry of a number of steroids and a number of tri- and tetrapeptides using our optimised software.