MInstP, MRSC
Senior Research Fellow
- About
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- Office Address
- School/Department
- School of Natural and Computing Sciences
Biography
Previous positions
- Honorary lecturer, Department of Chemistry, University of Aberdeen, Scotland 2021 - 2023
- Invited professor, Departamento de Física, Universidade de Coimbra, Portugal 2021 - 2023
- Research scientist, Departamento de Química, Universidade de Coimbra, Portugal 2017 - 2018
- Invited researcher, Donostia International Physics Centre: Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility scientific development centre, Universidade de Pais Vasco, Donostia-San Sebastian, Spain 2013 - 2017
- Research scientist, Centro de Física (CFisUC), Departamento de Física, Universidade de Coimbra, Portugal 2008 - 2021
- Post-doctoral fellow, Faculdade de Farmácia, Universidade do Porto, Portugal 2004 - 2007
- PDRA, Tau Therapeutics, University of Aberdeen, Aberdeen, Scotland 2002 - 2004
- PDRA, Nutritional Chemistry Group, Rowett Research Institute, Aberdeen, Scotland 2002 - 2002
- Laboratory technician, Department of Medicine and Therapeutics, University of Aberdeen, Aberdeen, Scotland 1991 - 1993
Qualifications
- BSc (Hons) Chemistry1998 - University of Aberdeen
- PhD Chemistry2002 - University of Aberdeen
- Research
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Research Areas
Past Research
Software
pyBOILEDegg Program to predict absorption/distribution characteristics of molecules in the human body through likelihood of gastrointestinal absorption and ability to cross the blood-brain-barrier. https://github.com/bfmilne/pyBOILEDegg, 2021.
pyNCI Python tool for analyzing non-covalent interactions (NCIs) from electron density cube files. https://gitlab.com/diofalmeida/pynci/-/tree/master, 2020.
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
An open science, crowdsourced drug discovery campaign against the SARS-CoV-2 Mpro led to a potent, noncovalent, and nonpeptidic inhibitor scaffold with lead-like properties. We generated copious structural, biochemical, and pharmacological data that were shared rapidly and openly, creating a rich, open, and intellectual property–free knowledge base for future anticoronavirus drug discovery.
Collaborations
COVID moonshot: Open science discovery of SARS-CoV-2 main protease inhibitors by combining crowdsourcing, high-throughput experiments, computational simulations, and machine learning.
Member of COVID Moonshot consortium. Article published in Science.
Wikipedia entry: https://en.wikipedia.org/wiki/COVID_Moonshot
Industrial collaborations
TauRx Ltd University of Aberdeen, Aberdeen, Scotland. https://taurx.com/ (2020 – present)
GyreOx Ltd Rutherford Appleton Laboratory, Harwell, Oxfordshire, England. https://www.gyreox.com/ (2020 - 2023)
Lytix Biopharma AS P.O. Box 6447, NO-9294 Trømso, Norway. http://www.lytixbiopharma.com/ (2009 – 2010)
Aquapharm Biodiscovery Ltd European Centre for Marine Biotechnology, Dunbeg, Oban, Scotland. http://www.aquapharm.co.uk/ (2007 – 2008)
Supervision
My current supervision areas are: Physics, Chemistry, Biomedical Sciences.
I am currently supervising PhD researchers in the areas of
- Real-space (time-dependent) density functional theory for organic (opto)electronic materials
- Ensemble-based approaches to predicting solubilities for conformationally flexible solutes
- Computer-aided drug design focussing on modified cyclic peptide ligands as potential therapeutic agents against Coronavirus infection and replication processes
Supervisees
- MR SANAD ALFADHEL
- MR NICHOLAS JOHNSON
- MISS JOELLE MERGOLA-GREEF
- MS HANAN ALSHIBL
- MISS MIRANDA ANDREWS
Funding and Grants
Centre for Physics of the University of Coimbra, Portugal
The Centre for Physics of the University of Coimbra (CFisUC) is a Research Institute committed to excellence in Physics. CFisUC is located in the Physics Department of the Faculty of Science and Technology of the University of Coimbra. The centre results from the merger of the Centro de Física Computacional and of the Centro de Estudos de Materiais por Difração de Raios-X. It has strong collaborations with other research institutes in Coimbra: LIP, CNC, and CISUC.
Members of CFisUC are the Portuguese representatives in PRACE, the Partnership for Advanced Computing in Europe.
Supported by Fundação para Ciência e Tecnologia projects:
- UIDB/04564/2020
- UIDP/04564/2020
- UID/FIS04564/2019
- UID/FIS04564/2016
Cyclic peptide inhibitors of SARS-CoV-2 main protease
Milne, B. F., Principal Investigator, Chemistry (via Department of Physics, University of Coimbra)
- Funder Project Reference: 2021.09804.CPCA
RNCA (National Network for Advanced Computing, FCT, Portugal): 1.2 Million core-hours on Navigator+ HPC system
UK financial equivalent: £120,000.00
1/02/2022 → 31/01/2023
(NOTE: After the award was confirmed, the number core-hours was matched by the Laboratory for Advanced Computing which manage the Navigator+ system leading to a total of 2.4 million hours.)
DOWNSTREAM PROCESSING AND STRUCTURE CONFIRMATION OF CHEMOENZYMATICALLY PRODUCED MACROCYCLES
Jaspars, M., Principal Investigator, Chemistry
Milne, B. F., Co-Investigator, Chemistry
Houssen, W. E., Co-Investigator, Medical Sciences
- Funder Project Reference: BB/W059899/1
- Reference code: RG15926
BBSRC: £102,026.00
1/09/21 → 31/08/25