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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Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach
Carbohydrate Polymers, vol. 205, pp. 42-54Contributions to Journals: ArticlesLC-HRMS-Database Screening Metrics for Rapid Prioritization of Samples to Accelerate the Discovery of Structurally New Natural Products
Journal of Natural Products, vol. 82, no. 2, pp. 211-220Contributions to Journals: ArticlesChiral thiazolidines in the enantioselective ethylation of aldehydes: An experimental and computational study
Journal of Organometallic Chemistry, vol. 878, pp. 1-10Contributions to Journals: ArticlesModeling Soft Supramolecular Nanostructures by Molecular Simulations
Molecular Dynamics. Vakhrushev, A. (ed.). IntechOpenChapters in Books, Reports and Conference Proceedings: Chapters- [ONLINE] https://doi.org/10.5772/intechopen.74939
- [ONLINE] DOI: https://doi.org/10.5772/intechopen.74939
Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism
Journal of Physical Chemistry A, vol. 122, no. 25, pp. 5666-5670Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/acs.jpca.8b03676
Drastic Stabilization of Junction Nodes in Supramolecular Structures Based on Host–Guest Complexes
Macromolecules, vol. 51, pp. 2732-2741Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/acs.macromol.8b00154
Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives
Acta Crystallographica Section E: Structure Reports Online, vol. E74, no. 3, pp. 380-384Contributions to Journals: ArticlesEnhancing organic nonlinear optics with late group 15 substitutions
Contributions to Conferences: Oral PresentationsPseudochelin A, a siderophore of Pseudoalteromonas piscicida S2040
Tetrahedron, vol. 73, no. 18, pp. 2633-2637Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1016/j.tet.2017.03.051
- [OPEN ACCESS] http://aura.abdn.ac.uk/bitstreams/2dc9749b-3c1d-4d33-a771-84c4154af55e/download
- [ONLINE] View publication in Scopus
On the Exciton Coupling between Two Chlorophyll Pigments in the Absence of a Protein Environment: Intrinsic Effects Revealed by Theory and Experiment
Angewandte Chemie International Edition, vol. 55, no. 21, pp. 6248-6251Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1002/anie.201601979
Structural, magnetic and optical properties of two concomitant molecular crystals
Solid State Sciences, vol. 53, pp. 37-43Contributions to Journals: ArticlesUnraveling the Intrinsic Color of Chlorophyll
Angewandte Chemie International Edition, vol. 54, no. 7, pp. 2170-2173Contributions to Journals: ArticlesInsights into colour-tuning of chlorophyll optical response in green plants
Physical Chemistry Chemical Physics, vol. 17, pp. 26599-26606Contributions to Journals: Articles- [ONLINE] http://dx.doi.org/10.1039/C5CP03392F
- [ONLINE] DOI: https://doi.org/10.1039/C5CP03392F
Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands
Journal of Luminescence, vol. 162, pp. 41-49Contributions to Journals: ArticlesResonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A–V: Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus Zyzzya
Journal of Physical Chemistry A, vol. 119, no. 21, pp. 5368-5376Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/jp5102362
The Soret absorption band of isolated chlorophyll a and b tagged with quaternary ammonium ions
Physical Chemistry Chemical Physics, vol. 17, no. 39, pp. 25793-25798Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1039/C5CP01513H
Action spectroscopy of chlorophyll and other coordination complexes.
Journal of Physics: Conference Series, vol. 635, no. 11, 112015Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1088/1742-6596/635/11/112015
Red-shifting the optical response of firefly oxyluciferin with group 15/16 substitutions
Physical Chemistry Chemical Physics, vol. 16, no. 45, pp. 24971-24977Contributions to Journals: Articles- [ONLINE] http://dx.doi.org/10.1039/C4CP04347B
- [ONLINE] DOI: https://doi.org/10.1039/C4CP04347B
Photoinduced dissociation mass spectroscopy of firefly oxyluciferin anions
International Journal of Mass Spectrometry, vol. 365-366, pp. 3-9Contributions to Journals: ArticlesEnhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes
Dalton Transactions, vol. 43, no. 17, pp. 6333-6338Contributions to Journals: Articles- [ONLINE] http://dx.doi.org/10.1039/C3DT52948G
- [ONLINE] DOI: https://doi.org/10.1039/C3DT52948G
Structures of Two Rotamers of the HCl Salt of 4-Methyl-2-[(1E)-[2-(quinolin-4-yl)hydrazin-1-ylidene]methyl]phenol: Different Supramolecular Arrays
Journal of Chemical Crystallography, vol. 44, no. 1, pp. 36-41Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1007/s10870-013-0481-3
Marine natural products from the deep Pacific as potential non-linear optical chromophores
Physical Chemistry Chemical Physics, vol. 15, no. 35, pp. 14814-14822Contributions to Journals: Articles- [ONLINE] http://dx.doi.org/10.1039/C3CP52528G
- [ONLINE] DOI: https://doi.org/10.1039/C3CP52528G
On the Influence of Water on the Electronic Structure of Firefly Oxyluciferin Anions from Absorption Spectroscopy of Bare and Monohydrated Ions in Vacuo
Journal of the American Chemical Society, vol. 135, no. 17, pp. 6485-6493Contributions to Journals: Articles- [ONLINE] DOI: https://doi.org/10.1021/ja311400t
Heavy atom NLO enhancement in group 15 organometallics
20th EuCHeMS conference on organometallic chemistryContributions to Conferences: PostersTheoretical study of heavy-atom tuning of nonlinear optical properties in group 15 derivatives of N,N,N-trimethylglycine (betaine)
Dalton Transactions, vol. 42, no. 10, pp. 3695-3703Contributions to Journals: Articles- [ONLINE] http://dx.doi.org/10.1039/C2DT31894F
- [ONLINE] DOI: https://doi.org/10.1039/C2DT31894F