The results reported in this document indicate that the ab initio computational methods used provide a useful tool in the field of molecular biology.
The efficiency of the techniques enables systems of an unprecedented size to be modelled quantum mechanically from first principles for the first time. This will in principle allow the mechanisms of numerous interactions to be investigated leading to insights into many biological processes. At present systems containing hundreds of atoms may be analysed on parallel supercomputers and it is anticipated that systems of this scale will be accessible on desktop workstations within five years. This growth in computing power will allow systems of many thousands of atoms to be modelled on supercomputers in a similar period of time.
Ab initio calculations offer the capability to determine many characteristics of a system with only one piece of experimental `apparatus'. This could provide a potentially enormous saving in experimental effort.
The first steps in the process leading to these benefits have been taken, and one path forward has been outlined. It is hoped that the future study proposed will provide interesting and useful insights into an important physiological process while also opening the way for many similar and equally important investigations.