PREDICTIVE STUDIES OF PROTEIN BEHAVIOUR BASED ON PROTEIN MODELLING

“Certainly no subject or field is making more progress on so many fronts at the present moment, than biology, and if we were to name the most powerful assumption of all, which leads one on and on in an attempt to understand life it is that all things are made of atoms, and that everything that living things do can be understood in terms of jigglings and wigglings of atoms.” (Richard Feynman)


The dynamic properties of proteins and nucleic acids are difficult to investigate experimentally, but they are essential for an understanding of their function. Computer simulations can provide the necessary insights, at an atomic level of detail, for a complete understanding of the relationship between biomolecular dynamics/structure and function.


Molecular dynamics simulations permit the study of complex, dynamic processes that occur in biological systems. These include, for example,

  • Protein stability
  • Conformational changes
  • Protein folding
  • Molecular recognition: proteins, DNA, membranes, complexes
  • Ion transport in biological systems