Statistiscal Thermodynamics (PCC-50803)
To date, the role of theory and molecular modelling is to support experimental observations, to assist the interpretation of observed phenomena and to unravel regularities. With the increase of computer power we now witness a gradual gain in precision and predictive power of theory and modelling. This explains the growth of the influence of molecularly realistic modelling in product developments in recent years.
It is not unthinkable that in the near future modelling will take the lead in the scientific process and experiments are performed just to calibrate or validate the computations. The discipline of molecular life sciences will undoubtedly change due to these developments.
Considering these trends, one may wonder how it is possible to extract experimental observables from a specified molecular model. Indeed, this step is far from trivial, because there exists a huge gap between the molecular world of interacting molecules and features seen on the macroscopic scale.
