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PhD Studentship: Modelling the nucleation of conformational polymorphs from solution using enhanced-sampling method

Department of Chemical Engineering

UCL, Gower Street, London, UK


  • Posted on: 08th Jan 2021
  • Funding amount: Funding Available
  • Funding for: EU Students, International Students, UK Students
  • REF: 1874129
  • Closes: 01st March 2021
  • Hours: Full Time

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 to investigate the nucleation of conformational polymorphs of organic molecules from solution. 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 of enhanced sampling techniques (Metadynamics, and Adiabatic Bias Molecular Dynamics) to investigate the nucleation from solution of conformational polymorphs of organic molecules. The project will aim to elucidate molecular mechanisms at the basis of the conformational selection process taking place during the assembly of conformational polymorphs, a process that affects vast majority of technologically relevant organic crystalline products.

The project will have a method development component cantered around the definition of generally applicable order parameters based on the probability density of molecular descriptors, inspired by those employed by Gimondi et al [1] and Gobbo et al. [2]. The PhD project is partially funded by, and in collaboration with XtalPi.

[1] I Gimondi, M Salvalaglio, Molecular Systems Design & Engineering 3 (1), 243-252

[2] G Gobbo, MA Bellucci, GA Tribello, G Ciccotti, BL Trout, J. of chemical theory and comput. 14 (2), 959-972 (2018)

To apply, please submit an application here: https://www.ucl.ac.uk/adminsys/search/

Applicants should nominate Dr Matteo Salvalaglio as supervisor and include a personal statement explaining 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.


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


UCL Taking Action for Equality

Closing Date

1 Mar 2021

Studentship Start Date

June 2021

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