PhD Research Project

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Towards a Physics-Based Method to Calculate the Solubility of Organic Molecules in Biological Aqueous Solutions

Institution:

University of Strathclyde

Dept/School/Faculty:

Department of Physics

PhD Supervisor:

Prof M Fedorov

Application Deadline:

31 July 2013

Funding Availability:

Funded PhD Project (European/UK Students Only)

PhD Research Project

Applications are invited for a fully-funded 3½ year PhD studentship to be supervised by Prof Maxim Fedorov and Dr David Palmer in the Department of Physics at the University of Strathclyde. The aim of the project will be to develop a physics-based approach for predicting the solubility of organic molecules in biological aqueous solutions.

The groups of Prof Fedorov and Dr David Palmer occupy a suite of newly-refurbished computational laboratories in the Biomolecular and Chemical Physics group in the Department of Physics at the University of Strathclyde. Our research work is inherently cross-disciplinary with many of our projects occurring at the Physics and Life Sciences interface and all of them containing an element of collaboration. We work with several large international companies as well as with innovative start-ups. The groups have access to the facilities of the ARCHIE-WeSt supercomputing centre, which was established at the University of Strathclyde in 2012 at a cost of £1.6M with Prof Fedorov as Director.

The studentship would suit an ambitious and motivated candidate with a first degree in physics, chemistry, biology, chemical engineering or a related subject.

Applicants are invited to send their CV to Dr David Palmer (david.palmer@strath.ac.uk) in the first instance. The selection of candidates will start on 20th June 2013 and will continue until the position is filled. The successful applicant will be expected to start in October 2013.

Further details:
Accurate computational methods to predict the solubility of crystalline organic molecules in water are highly sought after in many fields of the biomolecular sciences. For example, predictions of solubility are used in the pharmaceutical and agrochemical industries to assess the bioavailability of de novo designed drugs and the environmental fate of potential pollutants, respectively. Currently, the best available methods to predict solubility from molecular structure are Quantitative Structure-Property Relationships (QSPR), which are statistical methods that are often unreliable and difficult to systematically improve. Moreover, QSPRs are unable to rationalize or predict different solubilities for different crystalline polymorphs of a molecule and provide no information about the underlying physics. New accurate methods to predict solubility from molecular structure would have enormous scientific and economic value.

The aim of the project will be to develop a physics-based approach for predicting the solubility of organic molecules in biological aqueous solutions. Our approach is to compute all the relevant solute-solute, solute-solvent, and solvent-solvent enthalpy and entropy terms. The new method will use crystal structure prediction, advanced integral equation theory, and quantum mechanics calculations to predict solubility from molecular structure. Although there have been some preliminary successes in this area, these methods are not yet reliable and can only be used if crystal structure is known. The outcome of this project will have immediate implications for many fields of research in the chemical sciences, especially the pharmaceutical industry, where predictions of solubility are required to guide drug discovery.