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PhD post in computational chemistry/physics (No replies)
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FFLUX: Time for a Step Change in Force Field Design
Supervisor: Prof Popelier
Co-supervisor: Dr Bane
Apply directly to: Prof Popelier on [email protected] with attached CV.
Application deadline: 14th Feb 2024
A PhD position for 3.5 years (standard stipend of approx. £18,000/annum, tax free) is available at the University of Manchester, Britain.
The position is funded by UKRI, underwriting a European Research Council (ERC) Advanced Grant. This position is open to an outstanding and ambitious chemist, physicist or computational scientist, with a (expected) first class degree, to work in molecular simulation with an eye on considerably speeding up (parallelisation and GPUs) the in-house code DL_FFLUX, written in Fortran, or to advance the machine learning underpinning FFLUX.
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). The post is tenable from 1 Oct 2024 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 vibrant research group. 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.
References
[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