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Development of Enhanced Sampling Molecular Simulation Methods

  • Full or part time
  • Application Deadline
    Wednesday, July 01, 2020
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description


The Department of Chemical Engineering at University College London (UCL) is seeking an enthusiastic Graduate Student to work on the development of computationally efficient free energy calculation methods based on molecular dynamics for applications to study nucleation and conformational transitions in (bio)molecular systems. 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.


This studentship is focussed on the development of efficient free energy calculation methods based on molecular dynamics and enhanced sampling. The development will leverage recent advances in the analysis of metadynamics simulations (Marinova and Salvalaglio, JCP 2019), which allow to efficiently merge information obtained from independent molecular simulations into a single free energy surface realisation.
Method development in this project will be geared towards applications in the field of self-assembly of conformationally complex molecular systems, such as large organic molecules of relevance in the pharmaceutical sector, and peptides involved in the formation of biomolecular condensates.
The project will develop in synergy with currently ongoing projects on these topics within the MME group.


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.

Funding Notes

Please note that due to funding restrictions the post is open to UK/EU citizens only. Further details about the studentship are available at the bottom of this page.

If you have any queries regarding the vacancy, please contact Dr Matteo Salvalaglio, ()

Stipend: £17,432 per annum + UK/EU fees

Start date: The successful candidate is expected to start in October 2020 (at the earliest)

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