ZIBgridfree - Conformation Analysis
The biochemical function of a drug-like molecule depends strongly on its 3-dimensional (steric) structure. In order to be able to analyze or predict biochemical function the steric structure of the molecule has to be known. The goal of the conformation analysis project ZIBgridfree is the in-silico prediction of the molecule's metastable conformations at a given temperature.
The source code of the current implementation as well as a wiki are available at github: https://github.com/CMD-at-ZIB/ZIBMolPy
Further information is available in the detailed project description.