MInstP, MRSC
Senior Research Fellow
- About
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- Office Address
- School/Department
- School of Natural and Computing Sciences
Biography
Recent News
Dr Milne has led the development of a new partnership between the Department of Chemistry and Aberdeenshire Council to offer Foundation Apprenticeship placements in Scientific Technologies. Following on from an event organised by Dr Milne at the Science Teaching Hub, Aberdeenshire Council approved placements in Advanced Energy Materials, Natural Products (Drug) Discovery, and Pharmaceutical Testing with the Department of Chemistry the largest single provider of placements in the Foundation Apprenticeship Scientific Technologies stream in the North East of Scotland. The first cohort of 10 pupils started at the beginning of November 2025, supporting skills development and future workforce readiness across the North East.
Update: This has been expanded to include Aberdeen City schools (through partnership with North East Scotland College) and the Department of Chemistry is now hosting placements from both the City and Shire.
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
Internal Memberships
Director of Recruitment and Outreach (Chemistry)
- 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 postgraduate researchers in the areas of
- Real-space (time-dependent) density functional theory for organic (opto)electronic materials
- Computational 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
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
- Teaching
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Teaching Responsibilities
CM1522 Elements of Chemistry 2
CM4028 Honours Chemistry Research Project
SX3002 Science and Society
- Publications
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Antiferromagnetic Exchange interaction in a Cu(II) alternated chain
IUCR2012Contributions to Conferences: PostersAntiferromagnetic exchange interactions in a Cu (II) alternated chain.
Chapters in Books, Reports and Conference Proceedings: Conference Proceedings- [ONLINE] DOI: https://doi.org/10.1107/S0108767312095475
Marine natural products: a new source of novel chromophores for nonlinear optics
Gordon Research Conference - Marine Natural ProductsContributions to Conferences: PostersNonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study
Chapters in Books, Reports and Conference Proceedings: Conference ProceedingsAbsorption Spectrum of the Firefly Luciferin Anion Isolated in Vacuo
Journal of Physical Chemistry A, vol. 115, no. 11, pp. 2155-2159Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/jp110120c
Gas phase spectroscopy of the firefly luciferin anion: comparison of experiment with TDDFT predictions
Faraday Discussion 150Contributions to Conferences: PostersInvestigation of colour tuning in firefly bioluminescence
Contributions to Conferences: Oral Presentations- [ONLINE] https://www.tddft.org/DFT@PT/
Nonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study
Contributions to Conferences: Oral PresentationsSynoxazolidinones A and B: Novel Bioactive Alkaloids from the Ascidian Synoicum pulmonaria
Organic Letters, vol. 12, no. 21, pp. 4752-4755Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/ol101707u
Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity
Physical Chemistry Chemical Physics, vol. 12, no. 42, pp. 14285-14293Contributions to Journals: Articles- [ONLINE] http://dx.doi.org/10.1039/C0CP00932F
- [ONLINE] DOI: https://doi.org/10.1039/C0CP00932F
Computational Study of Molecules with High Intrinsic Hyperpolarizabilities
Journal of Physical Chemistry A, vol. 114, no. 39, pp. 10676-10683Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/jp105707q
Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores
The Journal of Physical Chemistry Letters, vol. 1, no. 19, pp. 2781-2787Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/jz1009532
Dermacozines, a new phenazine family from deep-sea dermacocci isolated from a Mariana Trench sediment
Organic & Biomolecular Chemistry, vol. 8, no. 10, pp. 2352-2362Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1039/c001445a
Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 1. Gas and aqueous phases
First Principles Quantum Chemistry: from Elementary Reactions to EnzymesContributions to Conferences: PostersSpectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 2. Binary water:methanol solvents
First Principles Quantum Chemistry: from Elementary Reactions to EnzymesContributions to Conferences: PostersExperimental and ab initio structural study of estertin compounds, X3SnCH2CH2CO2Me Crystal structures of Cl13SnCH2CH2CO2Me at 120 K and Br3SnCH2CH2CO2Me at 120 and 291 K: Crystal structures of Cl13SnCH2CH2CO2Me at 120 K and Br3SnCH2CH2CO2Me at 120 and 291 K
Journal of Molecular Structure, vol. 921, no. 1-3, pp. 244-250Contributions to Journals: ArticlesBio-HeteroJunction Effect Origin and Efficiency Improvement of Firefly Chromophores
Gordon Research Conference on Time-Dependent Density Functional TheoryContributions to Conferences: PostersFragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata
14th ETSF Workshop on Electronic ExcitationsContributions to Conferences: PostersFragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata
Gordon Research Conference on Time-Dependent Density Functional TheoryContributions to Conferences: PostersFragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata
42nd IUPAC CongressContributions to Conferences: PostersFragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata
Contributions to Conferences: Oral PresentationsTime-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench
14th ETSF Workshop on Electronic ExcitationsContributions to Conferences: PostersTime-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench
42nd IUPAC CongressContributions to Conferences: PostersTime-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench
Contributions to Conferences: Oral PresentationsDensity functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex
Journal of Inorganic Biochemistry, vol. 102, no. 12, pp. 2171-2178Contributions to Journals: Articles