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Up Directory CCL 19.12.14 PhD position molecular simulation and machine learning methods for allosteric modulators discovery, University of Edinburgh, UK
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Date: Sat Dec 14 12:14:06 2019
Subject: 19.12.14 PhD position molecular simulation and machine learning methods for allosteric modulators discovery, University of Edinburgh, UK
Applications are invited for a PhD studentship in the Michel lab 
( in the area of biomolecular simulations and 
computer-aided drug design. The EaStCHEM school of Chemistry at the University of
 Edinburgh is among the top ranked departments within the EU.  

This project will focus on developing a computational methodology that combines
 molecular simulation, information theory and machine learning methods for predicting
 how the binding of drug-like small molecules to different locations on the surface of a
 protein will modulate the biological function of the protein. Such so-called allosteric 
modulators are of particular interest to tackle challenging drug targets. 

The computational methodology will be applied to compounds binding to 
pharmaceutically important enzymes or protein-protein interactions. We are 
particularly interested in characterising the potential of hit molecules, weak binders 
typically identified at the early stage of a drug discovery campaign by fragment screens,
 to be developed into potent allosteric modulators. The work will build on molecular 
dynamics simulation and free energy calculation methodologies the Michel lab has 
recently used to elucidate allosteric effects in proteins (Chem. Commun. 2019), and 
to guide rational drug design efforts (Chem. Sci. 2019). 

The project will be carried out in collaboration with the biopharmaceutical company 
UCB and involve placements at their R&D site. This is an exciting opportunity to 
develop, validate and apply next-generation computer-aided drug design software 
and methodologies. Upon completion of the studentship, the successful applicant will
 have gained strong technical expertise in molecular modelling and learned to work 
closely with the pharmaceutical industry sector. This will prepare him or her well for a
 future career in academia or industry.
Applicants with an excellent academic record in a chemistry/biochemistry/physics are
 encouraged to apply. The ideal candidate will have: interest in computer programming
 (Python) and evidence of strong programming abilities, strong knowledge in physical
 chemistry and/or biophysical chemistry; relevant research experience; excellent 
written and oral communication skills; enthusiasm for rational drug design, 
computational chemistry and scientific computing. 

Applications will be considered until an excellent candidate has been identified.  
Candidates should normally be UK resident, with or about to obtain a 2.i or 1st class 
degree in a relevant discipline. EU candidates may be considered, provided they 
demonstrate an outstanding academic record (within top 5% of your class) and 
strong written/spoken English language skills. 

To apply, please submit initially by email a CV, covering-letter describing your
 previous research experience, reasons to apply and justifying your eligibility, 
as well as the names and email address of two referees in pdf format to 
Dr. Julien Michel julien.michel . 

Informal enquiries are encouraged.
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Modified: Sat Dec 14 17:14:06 2019 GMT
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