PhD studentship New Insights in Atom-Atom Interactions for Future Drug Design

Academic School: School of Chemistry, Manchester Institute of Biotechnology
Supervisors: Professor Paul Popelier
Anticipated start date for project: 15 September 2014
Closing date for applications: 30 March 2014 

Computational chemistry emerged as the third leg of science alongside theory and experiment. With ever more powerful computers it offers an exciting potential in the area of drug design. In silico drug design investigates molecular systems that are too large to be tackled by ab initio quantum chemistry. Only atomistic force fields can deliver rapid computation of the interaction energy required in sampling the many conformational and orientational degrees of freedom of a ligand within a protein pocket. However, the predictive reliability of a force field critically depends on the accuracy of its energy function. Particularly, the electrostatic component of this energy needs to be as accurate as possible because drug-like ligands and proteins are polar molecules, whose interaction does not just depend on shape. This PhD project will use ideas from an approach called Quantum Chemical Topology (QCT) to make progress on this most important front. The way this method partitions energy and treats the electrostatic interaction will inject more realism into the current paradigm of ligand docking.

PLA Popelier, Current Topics in Medicinal Chemistry, 12, 1924-1934 (2012).

A start date in July 2014 may be possible.

Qualifications applicants should have/expected to receive: Applicants should have or expect a good (I or II(i)) honours degree (or an equivalent degree) in Chemistry. 

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Amount of funding available and eligibility: EPSRC CASE award funded for 42 months. A tax-free stipend of at least £15,000 will be paid for 2013/14. Eligibility: Restricted to UK/EU applicants with 3 years residency in the UK.

Contact for further information: For further details please contact Professor Paul Popelier at

How to apply: Please see application details at the Apply button below.

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