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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.

Programming MAXIMOBY:
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.

Automated Procedures:
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 are developed.