Tag Archives: modelling

Combining discrete and continuous for a clever multiscale modelling

There is rarely a process in physical, biological or chemical sciences that spans a single time or length scale. Computational methods must be chosen accordingly when modeling such processes. For instance, ab initio quantum-mechanical calculations or molecular

Whole-cell computational models can predict how genes influence behavior

Since the early 1900’s, scientists have known that cells are composed of multiple components, including small molecules, DNA, RNA, and protein. Over the past fifty years, scientists have systematically measured these individual components and their interactions. Despite

Sensitivity to explosion of chemicals estimated using only a hand held calculator

The ability to predict the explosivity of energetic materials on the basis of their molecular structure would be of utmost interest for the design of explosives and propellants, to develop safe handling practices in the field and