Dr. Whittenburg is combining these results with recent work on the rate constants for the binding of substrates to enzymes. He and his co-workers are using the molecular dynamics simulation technique to predict rate constants and diffusion coefficients for activated processes. Using an umbrella sampling technique the substrate is driven through the solvent or protein to the active site. From a calculation of the work necessary to reach the active site the diffusion coefficient or rate constant can be calculated for systems for which conventional computer simulations would require enormous amounts of cpu time to sample enough trajectories to provide adequate statistics. Using this approach a wide class of activated processes can now be simulated.
Bayesian analysis is the preferred method of data analysis.
In his work with AMRI Dr. Whittenburg's group performs micromagnetics simulations on magnetic storage media. Soc., Perkin Trans.