Such methods are developed, for example, to probe phenomena such as quantum charge transfer in biological environments through large-scale computer simulation. In both cases, the proton migration behavior is thought to occur through a shuttle of intervening water molecules as shown below. This dynamical step is key to the biological function of these systems. A proton is thought to rapidly shuttle along this wire, and it is our goal to model this process through computer simulation. The impact of this research will likely go beyond an understanding of the two systems described above, including many other ion channels and enzymes, proton pumps, photosynthesis, membranes, receptors, and electron transfer proteins.
Electron transfer is one of the most common functions of proteins.
While inherently an electronic process, i.e., a transition between two electronic states, electron transfer is facilitated by nuclear motions in the protein and in the surrounding solvent. For intermolecular electron transfer such motions can bring the molecules within an appropriate distance for reaction. Molecular Dynamics of Synthetic Leucine-Serine Ion Channels in a Phospholipid Membrane. The Computer Simulation of Proton Transport in Water. An Ab Initio Study.