Biomolecular simulations have become a method of choice in the last decade to gain a detailed understanding of the structure and dynamic properties of biomolecules. Classical molecular dynamic (MD) simulations are able to sample timescales up to milliseconds on systems composed of large biomolecules immersed in explicit water molecule containing simulation boxes including necessary ions, ligands, etc. required to simulate a realistic molecular system. Enhanced sampling methods of MD simulations have the potential of further improving the characterisation of the conformational space of biomolecules. Advanced biomolecular force fields exists for protein, carbohydrates, nucleic acids, such as the AMBER and CHARMM force fields that are continuously being improved.

Nuclear Magnetic Resonance (NMR) Spectroscopy i
s a powerful technique that gives insight into the structure and interaction of molecules, but also can be used as an analytical method. In order to interpret the experimental data and gain further understanding, NMR can be combined with molecular mechanics based modelling calculations and structural bioinformatics.