Project Title: Time for a Step Change in Force Field Design

Supervisor: Prof Popelier

Two postdoctoral positions, each for 2 years and with possible extensions of another 2 years, are available through UKRI funding underwriting a European Research Council (ERC) Advanced Grant. This position is open to outstanding and ambitious computational scientists to work in molecular simulation.

By its novel architecture, the locally developed force field FFLUX aims to make a step change in the reliability of modelling of peptides/proteins in aqueous solution. The machine learning method Gaussian Process Regression is used to create knowledgeable quantum atoms that accurately predict energies and multipole moments.

One post will focus on considerably speeding up the in-house code DL_FFLUX, written in Fortran. The other post will advance the machine learning methodology behind the FFLUX potentials.

Based within the Department of Chemistry at the University of Manchester, you will work with Prof Popelier and his research group. The Department is ranked 3rd in Great Britain and 5th in Europe by the 2021 Nature Index.

The post is tenable from 1^st April 2024.

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: A High-Performance Modern Gaussian Process Regression Engine”, M.J. Burn and P.L.A. Popelier, Digital Discovery, 2, 152-164 (2023).

http://doi.org/10.1039/d2dd00082b

[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

Full details on how to apply:

https://www.jobs.manchester.ac.uk/Job/JobDetail?isPreview=Yes&jobid=27337&advert=external

Job reference (vacancy): SAE-023891

Application deadline: 30^th November 2023