Computational schemes for rational solvent design

The group is also attempting to develop a computational scheme for rational solvent design to select the optimal solvent (or design a new solvent) for the extraction of a pharmaceutical intermediate synthesized using a biotransformation process. An additional step, whereby the cost-effective molecular simulation approach (the accuracy of this approach is limited only by that of the force field employed to model the interactions in the molecule) is used to verify the trends in the computer-aided molecular design results; has been introduced in the computational scheme. The molecular simulation techniques also allow us to gain molecular insights into the solvent extraction process.