Using Constraint Logic Programing for a three dimensional
structure determination of polypeptide molecules
One of the biggest challenges in molecular biology is three dimensional
structure determination from a sequence of aminoacids in a protein
chain. Beside biologic-chemical methods there are many computer-aided
approaches helping in three dimensional structure determination of
protein. In this thesis we used Constraint Logic Programming (CLP)
for 3-D structure determination of small molecules
that are also practially interesting. A description of a molecule
are relations (constraints) between atoms. The CLP program determines
an approximate structure which is used as an initial structure
for the CHARMM program which determines a real structure. A solution
is a 3-D structure with minimal energy. Different models
and search algoritms were tested on three molecules. The results
showed that the methodology is successful for the determination
of 3-D structure of small molecules.