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Predicting the effects of molecular motions on NMR by MD modelling: Application to pharmaceutical solids (OGANESYANVU20SCIEP)

Project Description

NMR spectroscopy has become an essential structural tool for studying the patterns of self-assembly of molecular pharmaceutical solids. Understanding of dynamics in solid pharmaceuticals is becoming increasingly important in rationalising polymorphic transformations and molecular level origins of the stability of different solid forms of pharmaceuticals. For such pharmaceutical systems, a combined application of experimental and computational tools (i.e. modelling and numerical simulation) is crucial.

The goal of this PhD project is to develop theoretical approaches and computational algorithms that would allow prediction of the effects of molecular motions on various types of solid-state NMR data, from the results of state-of-the-art molecular modelling.

The project will be based on collaboration between the group of Dr Vasily Oganesyan from the School of Chemistry, an expert in theory development and computer molecular modelling for advanced spectroscopic techniques and Prof Yaroslav Khimyak from the School of Pharmacy, who is an expert in solid state NMR and pharmaceutical materials. Thus the student will have a unique opportunity to develop theory and practical skills required for MD modelling and spectral predictions from MD as well as get expertise in modern experimental NMR spectroscopic techniques and development of novel NMR crystallography approaches.

For more information on the supervisor for this project, please go here:

This is a PhD programme.

The start date of the project is 1 October 2020.

The mode of study is full-time. The studentship length is 3.5 years.

Entry requirements:

Acceptable first degree in Mathematics, Physics, Chemical Physics, Physical Chemistry.

The standard minimum entry requirement is 2:1.

Funding Notes

This PhD project is in an EPSRC studentship competition within the Faculty of Science. Funding is for 3.5 years and will be available to successful candidates who meets the UK Research Council eligibility criteria. These requirements are detailed in the Research Council Training Grant Guide which can be found at View Website (see Annex 1 for Residential Guidelines for Research Council Studentships). In most cases UK and EU nationals who have been ordinarily resident in the UK for 3 years prior to the start of the course are eligible for a full-award. Other EU nationals may qualify for a fees-only award

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