www.acad.jobs : academic jobs worldwide – and the best jobs in industry
                
     
Position: PhD Studentship: Understanding the impact of conformational complexity on the crystallizability of APIs with molecular simulations and data-science methods
Institution: University College London
Department: Department of Chemical Engineering
Location: London, United Kingdom
Duties: This studentship is focussed on the application and development of molecular dynamics and data science methods to investigate the role of conformational complexity in the definition of crystallizability of Active Pharmaceutical Ingredients (APIs). The PhD project is partially funded by, and in collaboration with Pfizer. Leveraging recent results obtained within the context of a collaboration between Pfizer and the Molecular Modelling and Engineering group at UCL Chemical Engineering we propose to combine enhanced sampling simulation methods, and unsupervised clustering approaches to develop systematic computational protocols that will enable to identify conformational states for complex molecules in explicit solution, to evaluate their relative free energy accounting for solvent conformational entropy contributions, and to identify conformational kinetic bottlenecks that may be responsible for inducing conformational polymorphism or hindering altogether the crystallizability of an API
Requirements: The candidate will have or is expected to soon obtain an excellent first degree in Chemical Engineering, Chemistry, Physics, Computational Science or an associated discipline. Prior research experience, together with the ability to analyse, develop and solve open-ended research problems is essential. Desirable qualifications include knowledge in physical chemistry, molecular simulation techniques, programming, and UNIX-based operative systems
   
Text: PhD Studentship: Understanding the impact of conformational complexity on the crystallizability of APIs with molecular simulations and data-science methods, - Ref:1874127 Click here to go back to search results UCL Department / Division Department of Chemical Engineering Location of position London Duration of Studentship 3.5 years Stipend £17,285 per annum UK/EU fees Vacancy Information The Department of Chemical Engineering at University College London (UCL) is seeking an enthusiastic Graduate Student to work on the application and development of molecular modelling and data analysis methods to investigate the relationship between conformational complexity and crystallizability of Active Pharmaceutical Ingredients. The appointment is for 3.5 years. The candidate is expected to carry out research pertaining to the doctoral project, present her/his work in local and international meetings, as well as taking part in the academic activities of the Molecular Modelling and Engineering (MME) Group and of the Department. Studentship Description This studentship is focussed on the application and development of molecular dynamics and data science methods to investigate the role of conformational complexity in the definition of crystallizability of Active Pharmaceutical Ingredients (APIs). The PhD project is partially funded by, and in collaboration with Pfizer. Leveraging recent results obtained within the context of a collaboration between Pfizer and the Molecular Modelling and Engineering group at UCL Chemical Engineering we propose to combine enhanced sampling simulation methods, and unsupervised clustering approaches to develop systematic computational protocols that will enable to identify conformational states for complex molecules in explicit solution, to evaluate their relative free energy accounting for solvent conformational entropy contributions, and to identify conformational kinetic bottlenecks that may be responsible for inducing conformational polymorphism or hindering altogether the crystallizability of an API. The adoption of data-driven strategies for the analysis of the conformational space of complex APIs will represent a key aspect of this project. To apply, please submit an application through the UCL applications portal: https://www.ucl.ac.uk/adminsys/search/ Applicants should nominate Dr Matteo Salvalaglio as supervisor in the application and include a personal statement explaining their interest in the studentship. Person Specification The candidate will have or is expected to soon obtain an excellent first degree in Chemical Engineering, Chemistry, Physics, Computational Science or an associated discipline. Prior research experience, together with the ability to analyse, develop and solve open-ended research problems is essential. Desirable qualifications include knowledge in physical chemistry, molecular simulation techniques, programming, and UNIX-based operative systems. Eligibility Please note that due to funding restrictions the post is open to UK/EU citizens only. If you have any queries regarding the vacancy, please contact Dr Matteo Salvalaglio, (m.salvalaglio@ucl.ac.uk). Contact name Dr Matteo Salvalaglio Contact details m.salvalaglio@ucl.ac.uk UCL Taking Action for Equality Closing Date 1 Feb 2021 Studentship Start Date ASAP Job Description
Please click here, if the job didn't load correctly.
Your browser does not support iframes. Please click <a href="https://www.acad.jobs/job.php?t_id=J000342252&redirect" target="_parent" style="color:#7A7A7A">here</a>, if the job didn't load correctly.