A 3-year PhD and 1 year research fellow positions are available in the Rosta group at UCL in London. We work on biomolecular simulations in collaboration with experimental groups. The projects focus on QM/MM and MD simulations on key biomolecular systems involved in cancer. We will use state-of-the-art machine learning tools to design small molecules targeting phosphate catalytic enzymes.

Examples of related work from the group:
M Badaoui;  PJ Buigues;  D Berta;  GM Mandana;  H Gu;  CJ Dickson;  V Hornak;  M Kato;  C Molteni; SD Parsons, "Combined free energy calculation and machine learning methods for understanding ligand unbinding kinetics", bioRxiv, 2021.
SL Dürr;  O Bohuszewicz;  D Berta;  R Suardiaz;  PG Jambrina;  C Peter;  Y Shao; E Rosta, "The Role of Conserved Residues in the DEDDh Motif: the Proton-Transfer Mechanism of HIV-1 RNase H", ACS Catalysis, 2021.
D Berta;  M Badaoui;  SA Martino;  PJ Buigues;  AV Pisliakov;  N Elghobashi-Meinhardt;  G Wells;  SA Harris;  E Frezza; E Rosta, "Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design", Chemical science, 2021.
NJ Cook;  W Li;  D Berta;  M Badaoui;  A Ballandras-Colas;  A Nans;  A Kotecha;  E Rosta;  AN Engelman; PJS Cherepanov, "Structural basis of second-generation HIV integrase inhibitor action and viral resistance", 2020.

Candidates should have a background in molecular modelling, computational chemistry or statistical physics, in line with their experience. A strong programming background is also preferred. Prior training in chemistry, physics, or mathematics, with a degree in a quantitative physical science is expected. You will be highly-motivated, able to work independently and in collaboration with project partners.

For any further information and to express your interest at your earliest convenience, please contact Dr. Edina Rosta: [email protected], please attach a CV and a statement of interest.

Link to the research fellow positions (application deadline January 30):

https://jobsinbritain.co.uk/job/research-fellow-in-biomolecular-simulations/

The PhD position is in collaboration with Dr. Marco Klaehn at A*STAR, and it involves a 2 year stay at Singapore. Link to the PhD position:

https://www.findaphd.com/phds/project/a-3-year-phd-studentship-in-computational-biophysics/?p139910