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Click here to search FindAPhD.com for PhD studentship opportunitiesDeveloping and Applying New Computational Methods to Improve the Understanding of the Reactivity and Properties of Boron-containing Molecules
About the Project
You will join an interdisciplinary team spanning the universities of Manchester, Edinburgh and St Andrews to provide computational modelling to transform our understanding of boron-containing molecules.
In the first part of the project you will develop and refine Leach group software for modelling the interactions between boron-containing molecules and their environment, particularly solvents, counterions and proteins. In the second part you will apply the methodology to:
1) Develop better understanding of the reactivity of reagents containing boron, working with collaborators developing new methods to synthesise novel boron-containing molecules;
2) Understand the properties of boron-containing molecules, specifically with regard to their stability, building on previous collaborations with the Lloyd-Jones group (see publications list);
3) Predict new boron-containing groups that are able to form constructive covalent and non-covalent interactions with proteins using the "theoceptor" approach being actively developed in the Leach group, and collaborate with medicinal chemists seeking to make new drug-like molecules featuring boron; and
4) Predict the material properties of framework molecules containing boron.
Throughout these studies, you will apply the latest in computational techniques including quantum mechanical calculations, molecular simulation and AI/machine learning. You will not need previous experience; full training will be provided. The project will involve working closely with experimentalists and could see you develop transferrable coding skills. You will join a vibrant group working within the multidisciplinary Division of Pharmacy and Optometry. You will have opportunities to supervise lab classes for the undergraduate students, if you wish, and will be encouraged to interact widely with other researchers in the division. The university prioritises social responsibility and you will be encouraged to get involved in our activities in this area.
Applicants are expected to hold (or be about to obtain) a minimum upper second class undergraduate honours degree (or equivalent) in chemistry or a related discipline. A Masters degree in a relevant subject and/or experience in understanding mechanistic aspects of organic chemistry is desirable. Experience of using (or willingness to learn) computational chemistry will be very helpful. An enthusiasm for research and ability to work both independently and as part of a team is essential as is a commitment to work in highly diverse and multicultural research groups.
For information on how to apply for this project, please visit the Faculty of Biology, Medicine and Health Doctoral Academy website (https://www.bmh.manchester.ac.uk/study/research/apply/). Interested candidates must first make contact with the Primary Supervisor prior to submitting a formal application, to discuss their interest and suitability for the project. On the online application form select PhD Pharmacy Practice.
Funding Notes
References
García-Domínguez, A.; Leach, A. G.; Lloyd-Jones, G. C. Acc. Chem. Res. 2022, 55, 1324-1336.
2) Protodeboronation of (Hetero)Arylboronic Esters: Direct versus Pre-hydrolytic Pathways and Self/Auto-Catalysis
Hayes, H. L. D.; Wei, R.; Geogheghan, K. J.; Jin, N.; Tomasi, S.; Noonan, G.; Leach, A. G; Lloyd-Jones, G. C. J. Am. Chem. Soc. 2021, 143, 36, 14814–14826.
3) Kinetics and Mechanism of the Arase-Hoshi R2BH-Catalyzed Alkyne Hydroboration: Alkenylboronate generation via B-H/C-B Metathesis
Nieto-Sepulveda, E.; Bage, A.; Evans, L.; Hunt, T.; Leach, A.; Thomas, S.; Lloyd-Jones, G. J. Am. Chem. Soc., 2019, 141, 18600-18611.
4) Base-catalyzed Aryl-B(OH)2 Protodeboronation Revisited: from Concerted Proton-Transfer to Liberation of a Transient Arylanion
Cox, P. A.; Reid, M.; Leach, A. G.; Campbell, A. D.; King, E. J.; Lloyd-Jones, G. C. J. Am. Chem. Soc. 2017, 139, 13156-13165.
5) MIDA boronates are hydrolysed fast and slow by two different mechanisms
Gonzalez, J. A.; Ogba, O. M.; Morehouse, G. F.; Rosson, N.; Houk, K. N.; Leach, A. G.; Cheong, P. H.-Y.; Burke, M. D.; Lloyd-Jones, G. C. Nat. Chem. 2016, 8, 1067-1075
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