The calculation platform (CP) offers various services such as:
Prediction of properties:
Quantum calculations (molecular structure optimization, energy levels, ...)
Molecular dynamics simulations (various force fields, micro scale)
Genomic approach simulations (meso scale)
Prediction of structures:
Machine learning with training sets of properties from experimental characterization related through physico-chemical and conformational descriptors stored in the database
Artificial intelligence algorythm for optimal structure predictions from a desired set of properties
