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PhD studentship
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Organisation Name: University of Manchester |
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Organisation Type: Academia |
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City: Manchester |
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State: |
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Country: United Kingdom |
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Job Description:
Project Title: Time for a Step Change in Force Field Design
Supervisor: Prof Popelier
Co-supervisor: Dr Bane
Apply directly to: Prof Popelier on pla@manchester.ac.uk with attached CV.
Application deadline: 15th Jan 2023
A PhD position for 3.5 years (standard stipend of £17.6 K/annum, tax free) is available through UKRI funding underwriting a European Research Council (ERC) Advanced Grant. This position is open to an outstanding and ambitious computational scientist, with a (expected) first class degree, to work in molecular simulation with an eye on considerably speeding up codes written in Fortran.
By its novel architecture the in-house force field FFLUX aims to make a step change in the reliability of modelling of peptides/proteins in aqueous solution [1]. The machine learning method Gaussian Process Regression [2] is used to create knowledgeable quantum atoms that accurately predict energies and multipole moments. FFLUX needs to benefit from fully optimised parallelisation of the in-house program DL_FFLUX [3] (derived from DL_POLY). You will use both OpenMP and MPI, port to GPUs and ultimately to Field Programmable Gate Arrays (FPGAs). The post is tenable from 1 Oct 2023 but an earlier start can be negotiated.
Based within the Department of Chemistry at the University of Manchester, you will work with Prof Popelier (and his research group) and associated consultant computer scientist Dr Bane. The Department is ranked 3rd in Great Britain and 5th in Europe by the 2021 Nature Index.
Expertise in programming is essential. You should be capable of working by your own initiative while interacting effectively in a research team. Therefore, excellent communication and organisational skills are also required.
[1] “Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water”, B.C. Symons and P.L.A. Popelier, J.Chem.Theor.Comp., 18, 5577-5588 (2022). http://doi.org/10.1063/5.0095581
[2] “FEREBUS: Highly Parallelized Engine for Kriging Training”, N. Di Pasquale, M. Bane, S.J. Davie and P.L.A. Popelier, J. Comput.Chem., 37, 2606-2616 (2016). http://doi.org/10.1002/jcc.24486
[3] “FFLUX: a parallel, Quantum Chemical Topology Force Field”, B.C.B. Symons, M. K. Bane and P.L.A. Popelier, J.Chem.Theor.Comp., 17, 7043-7055 (2021). https://doi.org/10.1021/acs.jctc.1c00595
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Posting Date: Dec 02, 2022 |
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Closing Date:
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Organisation Website/Careers Page: |
Contact Details:
Name: Paul Popelier
Email ID: pla[AT]manchester.ac.uk |
Note: Please change [AT] to @ in the email address above while sending email to the employer. For example abc[AT]example.com should be changed to abc@example.com .
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