In silico modeling and simulation.
Dr. Juffer is the head of the Biocenter Oulu (BCO) Biocomputing research infrastructure (RI). In silico modeling and simulation techniques are important tools for studying the properties of biomolecules and their interactions with other compounds. Computer simulations are applied with the objective of explaining the behavior of a given physical system. For such a purpose, a representative theoretical model is developed that includes the most important degrees of freedom of the system. In the course of a computer simulation, an appropriate algorithm advances the state of the model, resulting in a set of observations from which relevant system properties are computed. As these properties are based on a theoretical model, they provide insight into the behavior of the actual physical system. Computer simulations also provide a means to carry out “what if” scenarios for studying the response of the system if one aspect is changed, e.g. protein residue mutation studies, removal of a compound from a chemical network, binding events, and so forth. Some of the computed properties are also measurable by experiment, so that the theoretical model can be immediately validated.