Extension to Methods
Force Field Parameters:
In real world problems we often find that the available force fields
are not applicable. Thus, one field of research is the parametrization
of structural elements needed in the molecules we have to study.
Additionally some structural features can not appropriately be
described by the mathematical expressions in a given force field thus
new functions are implemented.
The user interface to MAXIMOBY has been extensively revised
and now allows to implement new procedures using input file commands.
This speeds up the develeopment and testing of new functionality. We
have also solved complete customer requests via simple input files.
The automated procedures to generated novel structures and to obtain
the model's response are essential to the time-determining steps in the
virtual screening of yet unkown molecules in drug design or search of
novel substances. We have developed approaches to search the relevant
conformational spaces of a given system exhaustively.
With every new type of data derived to solve the new problems for our
customers new representations to communicate the relevant information