Computational design of Enantiopure Molecularly Imprinted Catalyst

Imagine pressing a key against a chunk of soft clay, leaving an accurate imprint of the key in the clay. This “key-clay-profile” can be used to make copies of the original one. Now instead of the key and clay, what if an enantiomer molecule is used to make the imprint on a polymer?

A number (and this number is growing) of small drug molecules are produced as racemic mixtures, however, only one of the enantiomers can be used as a drug. This is because the other enantiomer is inactive or, even worse, can cause an adverse reaction, e.g. ethambutol where one enantiomer treats tuberculosis and the other causes blindness!

Separation of racemic mixtures is a difficult task. It has been suggested that a catalyst featuring molecular imprints can be built and can be used for the production of single enantiomer building components. The imprints in the catalyst will be "negative" images of the needed molecule and therefore only these molecules should be able to fit and adopt that specific form of the desired product.

Chiral synthesis and separations for pharmaceutical applications belongs to a market worth £100 billion.

To understand the molecular recognition mechanism and to prepare better catalysts with molecular recognition capacity it is necessary to know what happens inside these materials. However, this is not an easy experiment. A more efficient approach is to construct a virtual model that imitates the real system and uses a computer to calculate its properties.

Excellent applicants are invited to compete for this year University Research Studentships Allowance (URSA) to work as a PhD student towards the Computational design of Enantiopure Molecularly Imprinted Catalyst (EMIC).

PhD candidates from relevant scientific/engineering backgrounds will be considered, including Chemical Engineering, Biochemical Engineering, Physics, Chemistry and Material Science.

Prospective candidates are encouraged to contact Dr Carmelo Herdes ([Email Address Removed]) directly for further details. Please send a CV, cover letter and academic reference to Dr Herdes. Candidates will be shortlisted for the full online application.