Another Accepted Publication!
Publication of a new ground-breaking paper in diffusion coefficient calculation!
Our paper “Calculation of Diffusion Coefficients through Coarse-Grained Simulations Using the Automated-Fragmentation-Parametrization Method and the Recovery of Wilke-Chang Statistical Correlation” has been accepted for publication in the Journal of Chemical Theory and Computation!
It's made open access. Enjoy reading the paper here: http://pubs.acs.org/doi/10.1021/acs.jctc.7b01093
Diffusion plays a major role in many applications, for example, migration through packaging materials and adhesives, and also the transport of drugs across cell membranes.
Culgi software has been used to predict the diffusion coefficients of thousands of molecules, with astonishing accuracy.
The calculation times are only a few minutes per molecule.