Search
People

Dr Bruce Milne

Dr Bruce Milne
Dr Bruce Milne
Dr Bruce Milne

MInstP, MRSC

Senior Research Fellow

About
Office Address
G25 Meston Building
Old Aberdeen Campus
Meston Walk
AB24 3UE

View on Map

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) Chemistry 
    1998 - University of Aberdeen 
  • PhD Chemistry 
    2002 - University of Aberdeen 

Internal Memberships

Director of Recruitment and Outreach (Chemistry)

Research

Research Areas

Physics

Supervising
View Research Area

Chemistry

Supervising
View Research Area

Biomedical Sciences

Supervising
View Research Area

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.

Article in Science

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

Teaching Responsibilities

CM1522 Elements of Chemistry 2

CM4028 Honours Chemistry Research Project

SX3002 Science and Society

Publications

Page 1 of 1 Results 1 to 99 of 99

  • Data Storage in Marine Bioprospecting:​ BBNJ and DSI​

    Milne, B.
    Contributions to Conferences: Oral Presentations

  • SARS-CoV-2 Spike Protein-Derived Cyclic Peptides as Modulators of Spike Interaction with GRP78

    Johnson, N. R., Pattinson, C., Burgoyne, K., Hijazi, K., Houssen, W. E., Milne, B.
    ChemBioChem, vol. 25, no. 12, pp. 1-6
    Contributions to Journals: Articles

  • Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

    Boby, M. L., Fearon, D., Ferla, M., Filep, M., Koekemoer, L., Robinson, M. C., COVID Moonshot Consortium, Chodera, J. D., Lee, A. A., London, N., von Delft, A., von Delft, F., Milne, B. F.
    Science (New York, N.Y.), vol. 382, no. 6671, eabo7201
    Contributions to Journals: Articles

  • Discovery and structural assignment of (S)-sydosine from amphipod-derived Aspergillus sydowii MBC15-11F through HRMS, advanced Mosher and molecular modelling analyses

    Qader, M., Mweetwa, L. L., Rämä, T., Thissera, B., Milne, B. F., Abdelmohsen, U. R., Orfali, R., Tawfike, A., Esheli, M., Oluwabusola, E. T., Jaysainghe, L., Jaspars, M., Rateb, M. E.
    Journal of Applied Microbiology, vol. 134, no. 8, lxad158
    Contributions to Journals: Articles

  • First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin

    Mérgola-Greef, J., Milne, B. F.
    Physical Chemistry Chemical Physics, vol. 25, no. 18, pp. 12744-12753
    Contributions to Journals: Articles

  • Downstream processing and structure confirmation of chemoenzymatically produced macrocycles

    Mergola-Greef, J., Milne, B., Jaspars, M.
    15º Encontro Nacional de Química Física
    Contributions to Conferences: Posters

  • First-principles study of electronic and optical properties in 1-dimensional oligomeric derivatives of telomestatin

    Mergola-Greef, J., Milne, B.
    15º Encontro Nacional de Química Física
    Contributions to Conferences: Posters

  • Turning high-throughput structural biology into predictive inhibitor design

    Saar, K. L., McCorkindale, W., Fearon, D., Boby, M. L., Barr, H., Ben-Shmuel, A., COVID Moonshot Consortium, London, N., von Delft, F., Chodera, J. D., Lee, A. A., Milne, B.
    Proceedings of the National Academy of Sciences of the United States of America, vol. 120, no. 11, pp. e2214168120
    Contributions to Journals: Articles

  • First-principles study of electronic and optical properties in 1-D oligomeric derivatives of telomestatin

    Mergola-Greef, J., Milne, B. F.
    Working Papers: Preprint Papers

  • Arabinofuranosyl Thymine Derivatives—Potential Candidates against Cowpox Virus: A Computational Screening Study

    Hasan, A. H., Preet, G., Milne, B. F., Ebel, R., Jaspars, M.
    International Journal of Molecular Sciences, vol. 24, no. 2, 1751
    Contributions to Journals: Articles

  • Antiparasitic Activities of Compounds Isolated from Aspergillus fumigatus Strain Discovered in Northcentral Nigeria

    Diyaolu, O. A., Preet, G., Fagbemi, A. A., Annang, F., Pérez-Moreno, G., Bosch-Navarrete, C., Adebisi, O. O., Oluwabusola, E. T., Milne, B. F., Jaspars, M., Ebel, R.
    Antibiotics, vol. 12, no. 1, 109
    Contributions to Journals: Articles

  • Computational Repurposing of Mitoxantrone-Related Structures against Monkeypox Virus: A Molecular Docking and 3D Pharmacophore Study

    Preet, G., Oluwabusola, E. T., Milne, B. F., Ebel, R., Jaspars, M.
    International Journal of Molecular Sciences, vol. 23, no. 22, 14287
    Contributions to Journals: Articles

  • Mutactimycin AP, a New Mutactimycin Isolated from an Actinobacteria from the Atacama Desert

    Astakala, R. V., Preet, G., Milne, B., Tibyangye, J., Razmilic, V., Castro, J. F., Asenjo, J. A., Andrews, B., Ebel, R., Jaspars, M.
    Molecules, vol. 27, no. 21, 7185
    Contributions to Journals: Articles

  • A ribosomally synthesised and post-translationally modified peptide containing a β-enamino acid and a macrocyclic motif

    Wang, S., Lin, S., Fang, Q., Gyampoh, R., Lu, Z., Gao, Y., Clarke, D. J., Wu, K., Trembleau, L., Yu, Y., Kyeremeh, K., Milne, B. F., Tabudravu, J., Deng, H.
    Nature Communications, vol. 13, no. 1, 5044
    Contributions to Journals: Articles

  • SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids

    Jansen, J., Reimer, K. C., Nagai, J. S., Varghese, F. S., Overheul, G. J., de Beer, M., Roverts, R., Daviran, D., Fermin, L. A., Willemsen, B., Beukenboom, M., Djudjaj, S., von Stillfried, S., van Eijk, L. E., Mastik, M., Bulthuis, M., Dunnen, W. d., van Goor, H., Hillebrands, J., Triana, S. H., Alexandrov, T., Timm, M., van den Berge, B. T., van den Broek, M., Nlandu, Q., Heijnert, J., Bindels, E. M., Hoogenboezem, R. M., Mooren, F., Kuppe, C., Miesen, P., Grünberg, K., Ijzermans, T., Steenbergen, E. J., Czogalla, J., Schreuder, M. F., Sommerdijk, N., Akiva, A., Boor, P., Puelles, V. G., Floege, J., Huber, T. B., Achdout, H., Aimon, A., Bar-David, E., Barr, H., Ben-Shmuel, A., Bennett, J., Boby, M. L., Borden, B., Bowman, G. R., Brun, J., BVNBS, S., Calmiano, M., Carbery, A., Cattermole, E., Chernychenko, E., Choder, J. D., Clyde, A., Coffland, J. E., Cohen, G., Cole, J., Contini, A., Cox, L., Cvitkovic, M., Dias, A., Donckers, K., Dotson, D. L., Douangamath, A., Duberstein, S., Dudgeon, T., Dunnett, L., Eastman, P. K., Erez, N., Eyermann, C. J., Fairhead, M., Fate, G., Fearon, D., Federov, O., Ferla, M., Fernandes, R. S., Ferrins, L., Foster, R., Foster, H., Gabizon, R., Garcia-Sastre, A., Gawriljuk, V. O., Gehrtz, P., Gileadi, C., Giroud, C., Glass, W. G., Glen, R., glinert, I., Godoy, A. S., Gorichko, M., Gorrie-Stone, T., Griffen, E. J., Hart, S. H., Heer, J., Henry, M., Hill, M., Horrell, S., Hurley, M. F., Israely, T., Jajack, A., Jnoff, E., Jochmans, D., John, T., De Jonghe, S., Kantsadi, A. L., Kenny, P. W., Kiappes, J., Koekemoer, L., Kovar, B., Krojer, T., Lee, A. A., Lefker, B. A., Levy, H., London, N., Lukacik, P., Macdonald, H. B., Maclean, B., Malla, T. R., Matviiuk, T., McCorkindale, W., McGovern, B. L., Melamed, S., Michurin, O., Mikolajek, H., Milne, B. F., Morris, A., Morris, G. M., Morwitzer, M. J., Moustakas, D., Nakamura, A. M., Neto, J. B., Neyts, J., Nguyen, L., Noske, G. D., Oleinikovas, V., Oliva, G., Owen, D., Psenak, V., Pai, R., Pan, J., Paran, N., Perry, B., Pingle, M., Pinjari, J., Politi, B., Powell, A., Puni, R., Rangel, V. L., Reddi, R. N., Reid, S. P., Resnick, E., Ripka, E. G., Robinson, M. C., Robinson, R. P., Rodriguez-Guerra, J., Rosales, R., Rufa, D., Schofield, C., Shafeev, M., Shaikh, A., Shi, J., Shurrush, K., Sing, S., Sittner, A., Skyner, R., Smalley, A., Smilova, M. D., Solmesky, L. J., Spencer, J., Strain-Damarell, C., Swamy, V., Tamir, H., Tennant, R., Thompson, W., Thompson, A., Tomasia, S., Tumber, A., Vakonakis, I., van Rij, R. P., van Geel, L., Vaschetto, M., Vitner, E. B., Voelz, V., Volkamer, A., von Delft, F., von Delft, A., Walsh, M., Ward, W., Weatherall, C., Weiss, S., White, K. M., Wild, C. F., Wittmann, M., Wright, N., Yahalom-Ronen, Y., Zaidmann, D., Zidane, H., Zitzmann, N., Costa, I. G., Schneider, R. K., Smeets, B., Kramann, R.
    Cell Stem Cell, vol. 29, no. 2, pp. 217-231.e8
    Contributions to Journals: Articles

  • First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters

    Almeida, D. A., Oliveira, M. J., Milne, B. F.
    Computational and Theoretical Chemistry, vol. 1204, 113372
    Contributions to Journals: Articles

  • pyBOILEDegg: a 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

    Milne, B. F.
    Zenodo (Software).
    Other Contributions: Other Contributions

  • PyNCI

    Almeida, D. A., Milne, B.
    Zenodo.
    Other Contributions: Other Contributions

  • On the Single Wall Carbon Nanotube Surface Plasmon Stability

    Silva, J., Milne, B. F., Nogueira, F.
    EPJ Web Conf., vol. 233, 05009
    Contributions to Journals: Articles

  • Synthesis, Characterization and Evaluation of the Antibacterial and Antitumor Activity of HalogenatedSalen Copper (II) Complexes derived from Camphoric Acid

    Pires, A. S., Batista, J., Murtinho, D., Nogueira, C., Karamysheva, A., Luísa Ramos, M., Milne, B. F., Tavares, N. T., Gonçalves, J., Gonçalves, A. C., Abrantes, A. M., Soares, R., Gonçalves, T., Botelho, M. F., Silva Serra, M. E.
    Applied Organometallic Chemistry, vol. 34, no. 5, e5569
    Contributions to Journals: Articles

  • Structure‐based design, synthesis and bioactivity of a new anti‐TNFα cyclopeptide

    Idress, M., Milne, B. F., Thompson, G. S., Trembleau, L., Jaspars, M., Houssen, W. E.
    Molecules, vol. 25, no. 4, 922
    Contributions to Journals: Articles

  • MS Dereplication for Rapid Discovery of Structurally New or Novel Natural Products

    Tabudravu, J., Pellissier, L., Smith, A. J., Kid, R., Milton, E. J., Deng, H., Ebel, R., Gissi, C., Milne, B. F., Cimpan, G., Jaspars, M.
    Marine Drugs, vol. 18, no. 40, pp. 56-57
    Contributions to Journals: Articles

  • Field-dependent electrical properties of carbon nanotubes from first-principles: negative differential conductance, current oscillations and molecular sensing

    Silva, J., Milne, B. F., Nogueira, F.
    Journal of Physics: Condensed Matter, vol. 32, no. 13, 135502
    Contributions to Journals: Articles

  • Optical excitations of chlorophyll a and b monomers and dimers

    Preciado-Rivas, M. R., Mowbray, D. J., Lyon, K., Larsen, A. H., Milne, B. F.
    The Journal of Chemical Physics, vol. 151, no. 17, 174102
    Contributions to Journals: Articles

  • Optical Excitations of Chlorophyll a and b Monomers and Dimers

    Preciado-Rivas, M. R., Mowbray, D. J., Lyon, K., Larsen, A. H., Milne, B. F.
    Working Papers: Preprint Papers

  • Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach

    Cova, T. F., Milne, B. F., Pais, A. A.
    Carbohydrate Polymers, vol. 205, pp. 42-54
    Contributions to Journals: Articles

  • LC-HRMS-Database Screening Metrics for Rapid Prioritization of Samples to Accelerate the Discovery of Structurally New Natural Products

    Tabudravu, J. N., Pellissier, L., Smith, A. J., Subko, K., Autréau, C., Feussner, K., Hardy, D., Butler, D., Kidd, R., Milton, E. J., Deng, H., Ebel, R., Salonna, M., Gissi, C., Montesanto, F., Kelly, S. M., Milne, B. F., Cimpan, G., Jaspars, M.
    Journal of Natural Products, vol. 82, no. 2, pp. 211-220
    Contributions to Journals: Articles

  • Chiral thiazolidines in the enantioselective ethylation of aldehydes: An experimental and computational study

    Tavares, N. C., Neves, C. T., Milne, B. F., Murtinho, D., Pais, A. A., Serra, M. E. S.
    Journal of Organometallic Chemistry, vol. 878, pp. 1-10
    Contributions to Journals: Articles

  • Modeling Soft Supramolecular Nanostructures by Molecular Simulations

    Cova, T. F., Nunes, S. C., Milne, B. F., Jorge, A. F., Pais, A. C.
    Molecular Dynamics. Vakhrushev, A. (ed.). IntechOpen
    Chapters in Books, Reports and Conference Proceedings: Chapters

  • Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism

    Silva, J., Milne, B. F., Nogueira, F.
    Journal of Physical Chemistry A, vol. 122, no. 25, pp. 5666-5670
    Contributions to Journals: Articles

  • Drastic Stabilization of Junction Nodes in Supramolecular Structures Based on Host–Guest Complexes

    Cova, T. F. G. G., Milne, B. F., Nunes, S. C. C., Pais, A. A. C. C.
    Macromolecules, vol. 51, pp. 2732-2741
    Contributions to Journals: Articles

  • Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives

    Osorio, L. F. B., Carvalho, S. A., da Silva, E. F., Fraga, C. A. M., Wardell, S. M. S. V., Milne, B., Wardell, J. L., Harrison, W. T. A.
    Acta Crystallographica Section E: Structure Reports Online, vol. E74, no. 3, pp. 380-384
    Contributions to Journals: Articles

  • Enhancing organic nonlinear optics with late group 15 substitutions

    Milne, B.
    Contributions to Conferences: Oral Presentations

  • Pseudochelin A, a siderophore of Pseudoalteromonas piscicida S2040

    Sonnenschein, E. C., Stierhof, M., Goralczyk, S., Vabre, F. M., Pellissier, L., Hanssen, K. ?., de la Cruz, M., Díaz, C., de Witte, P., Copmans, D., Andersen, J. H., Hansen, E., Kristoffersen, V., Tormo, J. R., Ebel, R., Milne, B. F., Deng, H., Gram, L., Jaspars, M., Tabudravu, J. N.
    Tetrahedron, vol. 73, no. 18, pp. 2633-2637
    Contributions to Journals: Articles

  • On the Exciton Coupling between Two Chlorophyll Pigments in the Absence of a Protein Environment: Intrinsic Effects Revealed by Theory and Experiment

    Milne, B. F., Kjær, C., Houmøller, J., Stockett, M. H., Toker, Y., Rubio, A., Nielsen, S. B.
    Angewandte Chemie International Edition, vol. 55, no. 21, pp. 6248-6251
    Contributions to Journals: Articles

  • Structural, magnetic and optical properties of two concomitant molecular crystals

    Silva, M. R., Milne, B., Coutinho, J. T., Pereira, L. C., Martín-Ramos, P., Pereira da Silva, P. S., Martín-Gil, J.
    Solid State Sciences, vol. 53, pp. 37-43
    Contributions to Journals: Articles

  • Unraveling the Intrinsic Color of Chlorophyll

    Milne, B. F., Toker, Y., Rubio, A., Nielsen, S. B.
    Angewandte Chemie International Edition, vol. 54, no. 7, pp. 2170-2173
    Contributions to Journals: Articles

  • Insights into colour-tuning of chlorophyll optical response in green plants

    Jornet-Somoza, J., Alberdi-Rodriguez, J., Milne, B. F., Andrade, X., Marques, M. A. L., Nogueira, F., Oliveira, M. J. T., Stewart, J. J. P., Rubio, A.
    Physical Chemistry Chemical Physics, vol. 17, pp. 26599-26606
    Contributions to Journals: Articles

  • Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    Martín-Ramos, P., Silva, P. S. P., Chamorro-Posada, P., Silva, M. R., Milne, B. F., Nogueira, F., Martín-Gil, J.
    Journal of Luminescence, vol. 162, pp. 41-49
    Contributions to Journals: Articles

  • Resonant-Convergent PCM Response Theory for the Calculation of Second Harmonic Generation in Makaluvamines A–V: Pyrroloiminoquinone Marine Natural Products from Poriferans of Genus Zyzzya

    Milne, B. F., Norman, P.
    Journal of Physical Chemistry A, vol. 119, no. 21, pp. 5368-5376
    Contributions to Journals: Articles

  • The Soret absorption band of isolated chlorophyll a and b tagged with quaternary ammonium ions

    Stockett, M. H., Musbat, L., Kjær, C., Houmøller, J., Toker, Y., Rubio, A., Milne, B. F., Brøndsted Nielsen, S.
    Physical Chemistry Chemical Physics, vol. 17, no. 39, pp. 25793-25798
    Contributions to Journals: Articles

  • Action spectroscopy of chlorophyll and other coordination complexes.

    Stockett, M. H., Houmøller, J., Kjær, C., Milne, B. F., Musbat, L., Rubio, A., Toker, Y., Nielsen, S. B.
    Journal of Physics: Conference Series, vol. 635, no. 11, 112015
    Contributions to Journals: Articles

  • Red-shifting the optical response of firefly oxyluciferin with group 15/16 substitutions

    Milne, B. F.
    Physical Chemistry Chemical Physics, vol. 16, no. 45, pp. 24971-24977
    Contributions to Journals: Articles

  • Photoinduced dissociation mass spectroscopy of firefly oxyluciferin anions

    Jensen, M. W., Støchkel, K., Kjær, C., Knudsen, J. L., Maltsev, O. V., Hintermann, L., Naumov, P., Milne, B. F., Nielsen, S. B.
    International Journal of Mass Spectrometry, vol. 365-366, pp. 3-9
    Contributions to Journals: Articles

  • Enhancement of nonlinear optical properties in late group 15 tetrasubstituted cubanes

    Milne, B. F.
    Dalton Transactions, vol. 43, no. 17, pp. 6333-6338
    Contributions to Journals: Articles

  • 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

    de Lima Ferreira, M., Milne, B. F., de Souza, M. V. N., Tiekink, E. R. T., Wardell, J. L., Wardell, S. M. S. V.
    Journal of Chemical Crystallography, vol. 44, no. 1, pp. 36-41
    Contributions to Journals: Articles

  • Marine natural products from the deep Pacific as potential non-linear optical chromophores

    Milne, B. F., Norman, P., Nogueira, F., Cardoso, C.
    Physical Chemistry Chemical Physics, vol. 15, no. 35, pp. 14814-14822
    Contributions to Journals: Articles

  • On the Influence of Water on the Electronic Structure of Firefly Oxyluciferin Anions from Absorption Spectroscopy of Bare and Monohydrated Ions in Vacuo

    Støchkel, K., Hansen, C. N., Houmøller, J., Nielsen, L. M., Anggara, K., Linares, M., Norman, P., Nogueira, F., Maltsev, O. V., Hintermann, L., Nielsen, S. B., Naumov, P., Milne, B. F.
    Journal of the American Chemical Society, vol. 135, no. 17, pp. 6485-6493
    Contributions to Journals: Articles

  • Heavy atom NLO enhancement in group 15 organometallics

    Milne, B.
    20th EuCHeMS conference on organometallic chemistry
    Contributions to Conferences: Posters

  • Theoretical study of heavy-atom tuning of nonlinear optical properties in group 15 derivatives of N,N,N-trimethylglycine (betaine)

    Milne, B. F., Nogueira, F., Cardoso, C.
    Dalton Transactions, vol. 42, no. 10, pp. 3695-3703
    Contributions to Journals: Articles

  • Antiferromagnetic Exchange interaction in a Cu(II) alternated chain

    Silva, M. R., Silva, P. S. P., Milne, B., Pereira, L. C., Paixao, J. A.
    IUCR2012
    Contributions to Conferences: Posters

  • Antiferromagnetic exchange interactions in a Cu (II) alternated chain.

    Silva, M. R., Silva, P. S. P., Milne, B., Pereira, L. C., Paixao, J. A.
    Chapters in Books, Reports and Conference Proceedings: Conference Proceedings

  • Marine natural products: a new source of novel chromophores for nonlinear optics

    Milne, B.
    Gordon Research Conference - Marine Natural Products
    Contributions to Conferences: Posters

  • Nonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study

    Cardoso, C., Milne, B. F., Nogueira, F.
    Chapters in Books, Reports and Conference Proceedings: Conference Proceedings

  • Absorption Spectrum of the Firefly Luciferin Anion Isolated in Vacuo

    Støchkel, K., Milne, B. F., Nielsen, S. B.
    Journal of Physical Chemistry A, vol. 115, no. 11, pp. 2155-2159
    Contributions to Journals: Articles

  • Gas phase spectroscopy of the firefly luciferin anion: comparison of experiment with TDDFT predictions

    Milne, B., Støchkel, K., Nielsen, S. B., Nogueira, F.
    Faraday Discussion 150
    Contributions to Conferences: Posters

  • Investigation of colour tuning in firefly bioluminescence

    Milne, B.
    Contributions to Conferences: Oral Presentations

  • Nonlinear optical properties of polychlorotriphenylmethyl radicals: a computational study

    Cardoso, C., Milne, B., Nogueira, F.
    Contributions to Conferences: Oral Presentations

  • Synoxazolidinones A and B: Novel Bioactive Alkaloids from the Ascidian Synoicum pulmonaria

    Tadesse, M., Strom, M. B., Svenson, J., Jaspars, M., Milne, B. F., Torfoss, V., Andersen, J. H., Hansen, E., Stensvag, K., Haug, T.
    Organic Letters, vol. 12, no. 21, pp. 4752-4755
    Contributions to Journals: Articles

  • Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity

    Milne, B. F., Marques, M. A. L., Nogueira, F.
    Physical Chemistry Chemical Physics, vol. 12, no. 42, pp. 14285-14293
    Contributions to Journals: Articles

  • Computational Study of Molecules with High Intrinsic Hyperpolarizabilities

    Cardoso, C., Abreu, P. E., Milne, B. F., Nogueira, F.
    Journal of Physical Chemistry A, vol. 114, no. 39, pp. 10676-10683
    Contributions to Journals: Articles

  • Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores

    Cai, D., Marques, M. A. L., Milne, B. F., Nogueira, F.
    The Journal of Physical Chemistry Letters, vol. 1, no. 19, pp. 2781-2787
    Contributions to Journals: Articles

  • Dermacozines, a new phenazine family from deep-sea dermacocci isolated from a Mariana Trench sediment

    Abdel-Mageed, W. M., Milne, B. F., Wagner, M., Schumacher, M., Sandor, P., Pathom-aree, W., Goodfellow, M., Bull, A. T., Horikoshi, K., Ebel, R. P., Diederich, M., Fiedler, H., Jaspars, M.
    Organic & Biomolecular Chemistry, vol. 8, no. 10, pp. 2352-2362
    Contributions to Journals: Articles

  • Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 1. Gas and aqueous phases

    Milne, B., Cruz, P. J., Brito, R. M. M., Støchkel, K., Brøndsted Nielsen, S.
    First Principles Quantum Chemistry: from Elementary Reactions to Enzymes
    Contributions to Conferences: Posters

  • Spectroscopic and TD-DFT studies of solvent effects on the firefly luciferin anion. 2. Binary water:methanol solvents

    Milne, B., Cruz, P. J., Brito, R. M. M.
    First Principles Quantum Chemistry: from Elementary Reactions to Enzymes
    Contributions to Conferences: Posters

  • Experimental 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

    de Lima, G. M., Milne, B. F., Pereira, R. P., Rocco, A. M., Skakle, J. M. S., Travis, A. J., Wardell, J. L., Wardell, S. M. S. V.
    Journal of Molecular Structure, vol. 921, no. 1-3, pp. 244-250
    Contributions to Journals: Articles

  • Bio-HeteroJunction Effect Origin and Efficiency Improvement of Firefly Chromophores

    Cai, D., Milne, B., Marques, M. A. L., Nogueira, F.
    Gordon Research Conference on Time-Dependent Density Functional Theory
    Contributions to Conferences: Posters

  • Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata

    Milne, B., Marques, M. A. L., Nogueira, F.
    14th ETSF Workshop on Electronic Excitations
    Contributions to Conferences: Posters

  • Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata

    Milne, B., Marques, M. A. L., Nogueira, F.
    Gordon Research Conference on Time-Dependent Density Functional Theory
    Contributions to Conferences: Posters

  • Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata

    Milne, B., Marques, M. A. L., Nogueira, F.
    42nd IUPAC Congress
    Contributions to Conferences: Posters

  • Fragment Molecular Orbital Studies of Luciferase from the Japanese Firefly Luciola cruciata

    Milne, B.
    Contributions to Conferences: Oral Presentations

  • Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench

    Milne, B., Abdel-Mageed, W. M., Jaspars, M.
    14th ETSF Workshop on Electronic Excitations
    Contributions to Conferences: Posters

  • Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench

    Milne, B., Abdel-Mageed, W. M., Jaspars, M.
    42nd IUPAC Congress
    Contributions to Conferences: Posters

  • Time-Dependent DFT for Elucidation of Stereochemistry: Dermacozine E, a Natural Product from the Mariana Trench

    Milne, B.
    Contributions to Conferences: Oral Presentations

  • Density functional theory studies of oxygen and carbonate binding to a dicopper patellamide complex

    Latifi, R., Bagherzadeh, M., Milne, B. F., Jaspars, M., de Visser, S. P.
    Journal of Inorganic Biochemistry, vol. 102, no. 12, pp. 2171-2178
    Contributions to Journals: Articles

  • Marine metabolites and metal ion chelation: intact recovery and identification of an iron(II) complex in the extract of the ascidian Eudistoma gilboviride

    Wright, S. H., Raab, A., Tabudravu, J. N., Feldmann, J., Long, P. F., Battershill, C. N., Dunlap, W. C., Milne, B. F., Jaspars, M.
    Angewandte Chemie International Edition, vol. 47, no. 42, pp. 8090-8092
    Contributions to Journals: Articles

  • Investigation into mercury bound to biothiols: structural identification using ESI-ion-trap MS and introduction of a method for their HPLC separation with simultaneous detection by ICP-MS and ESI-MS

    Krupp, E. M., Milne, B. F., Mestrot, A., Meharg, A. A., Feldmann, J.
    Analytical and Bioanalytical Chemistry, vol. 390, no. 7, pp. 1753-1764
    Contributions to Journals: Articles

  • Metal-Chelation in Ascidians: The Direct Identification of a Eudistomin-Iron Complex in Eudistoma gilboviride Extract Using Parallel LC-ICPMS/ESMS

    Wright, S. H., Raab, A., Tabudravu, J., Feldmann, J., Long, P. F., Battershill, C., Dunlap, W. C., Milne, B., Jaspars, M.
    Gordon Research Conference - Marine Natural Products
    Contributions to Conferences: Posters

  • New heteroatomatic compounds from the deep

    Abdel-Mageed, M. W., Jaspars, M., Goodfellow, M., Bull, A., Horikoshi, K., Milne, B. F.
    Planta Medica, vol. 74, no. 09, PB160
    Contributions to Journals: Articles

  • New Heteroatomatic Compounds from the Deep

    Abdel-Mageed, W. M., Jaspars, M., Goodfellow, M., Bull, A. T., Horikoshi, K., Milne, B.
    7th Joint Meeting of AFERP, ASP, GA, PSE & SIF
    Contributions to Conferences: Posters

  • Computational Design of Xanthone Derivatives Showing Enhanced Binding Affinity for Estrone Sulphatase

    Milne, B., Palmeira, A., Sousa, E., Pinto, M. M. M.
    7th Portuguese National Meeting of Organic Chemistry
    Contributions to Conferences: Posters

  • Determination of Mercury Binding Molecules using HPLC Coupled Simultaneously to ICP-MS and ES-MS

    Krupp, E. M., Milne, B., Bluemlein, K., Meharg, A. A., Feldmann, J.
    European Winter Conference on Plasma Spectrochemistry
    Contributions to Conferences: Posters

  • Two Parameter Classifier for Prediction of PKC-ζ Modulating Behaviour of Xanthones

    Milne, B.
    Contributions to Conferences: Oral Presentations

  • Computational Investigation of the Mechanism of Modulation of Protein Kinase C Activity by Xanthone Derivatives

    Milne, B., Pinto, M. M. M.
    The 3rd Brazilian Symposium on Medicinal Chemistry
    Contributions to Conferences: Posters

  • Spontaneity in the patellamide biosynthetic pathway

    Milne, B. F., Long, P. F., Starcevic, A., Hranueli, D., Jaspars, M.
    Organic & Biomolecular Chemistry, no. 4, pp. 631-638
    Contributions to Journals: Articles

  • Experimental and ab-initio structural study of the ketotin compounds, X3SnCR2CH2COMe. Crystal structures of X3SnCMe2CH2COMe (X = Cl and I)

    Milne, B. R., Pereira, R. P., Rocco, A. M., Skakle, J. M. S., Travis, A. J., Wardell, J. L., Wardell, S. M. S. V.
    Applied Organometallic Chemistry, vol. 19, pp. 363-371
    Contributions to Journals: Articles

  • A theoretical study of tetrabutylammonium [bis(1,3-dithiole-2-thione-4,5-dithiolato)bismuthate], [NBu4][Bi(dmit)2]: infrared spectrum in the solid state and solvation effects on the molecular geometry

    Maria Rocco, A., Pacheco Pereira, R., Bonapace, J. A., Comerlato, N. M., Wardell, J. L., Milne, B. F., Wardell, S. M.
    Inorganica Chimica Acta, vol. 357, no. 4, pp. 1047-1053
    Contributions to Journals: Articles

  • Sulfur-containing arsenical mistaken for dimethylarsinous acid (DMA(III)) and identified as a natural metabolite in urine: Major implications for studies on assenic metabolism and toxicity

    Hansen, H. R., Raab, A., Jaspars, M., Milne, B. F., Feldmann, J.
    Chemical Research in Toxicology, vol. 17, pp. 1086-1091
    Contributions to Journals: Articles

  • Derivatives of N,N'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ethanediamide

    Low, J. N., Milne, B. F., Ross, J., Wardell, J. L.
    Journal of the Brazilian Chemical Society, vol. 13, no. 2
    Contributions to Journals: Articles

  • Conformational change in the thiazole and oxazoline containing cyclic octapeptides, the patellamides. Part 1. Cu2+ and Zn2+ induced conformational change

    Morris, L. A., Milne, B. F., Thompson, G. S., Jaspars, M.
    Journal of the Chemical Society, Perkin Transactions 2, pp. 1072-1075
    Contributions to Journals: Articles

  • Theoretical studies of cyclic octapeptides from the marine ascidian Lissoclinum patella

    Milne, B. F.
    University of Aberdeen.
    Other Contributions: Other Contributions

  • Metal binding of Lissoclinum patella metabolites. Part 2: Lissoclinamides 9 and 10

    Morris, L. A., Milne, B. R., Jaspars, M., Kettenes-van den Bosch, J. J., Versluis, K., Heck, A. J. R., Kelly, S. M., Price, N. C.
    Tetrahedron, vol. 57, no. 15, pp. 3199-3207
    Contributions to Journals: Articles

  • Potential Ecological Roles of Lissoclinum patella Metabolites

    Jaspars, M., Morris, L., Milne, B., Kettenes-van den Bosch, J. J., Versluis, K., Thompson, G. S.
    Gordon Research Conference on Inorganic Reaction Mechanisms
    Contributions to Conferences: Posters

  • Crystallographic and molecular mechanics investigation of an order--disorder transition and dimorphism in 5it H,10it H-dithiolo[2,3-it b]-2,5-benzodithiocine-2-thione

    Chohan, Z. H., Harrison, W. T. A., Howie, R. A., Milne, B. F., Wardell, J. L.
    Acta Crystallographica Section B, vol. 56, no. 6, pp. 1011-1017
    Contributions to Journals: Articles

  • Analysis of the structure and electrophysiological actions of halitoxins: 1,3 alkyl-pyridinium salts from Callyspongia ridleyi

    Scott, R. H., Whyment, A. D., Foster, A., Gordon, K. H., Milne, B. F., Jaspars, M.
    Journal of Membrane Biology, vol. 176, pp. 119-131
    Contributions to Journals: Articles

  • H-Bond Mediated Folding of Natural & Model Patellamides - Modified Cyclic Octapeptides from Lissoclinum Patella

    Milne, B., Morris, L., Jaspars, M.
    Gordon Research Conference on Marine Natural Products
    Contributions to Conferences: Posters

  • Redox Properties of the Patellamides: Dicopper Complexing Modified Cyclic Octapeptides Isolated from the Seasquirt Lissoclinum patella

    Morris, L., Milne, B., Jaspars, M.
    International Conference on Coordination Chemistry
    Contributions to Conferences: Posters

  • Conformational Studies on Free and Cu(II) Bound Patellamide C

    Morris, L., Milne, B., Jaspars, M.
    2nd Euroconference on Marine Natural Products
    Contributions to Conferences: Posters

  • Conformational Studies on Free and Cu(II) Bound Patellamide C

    Morris, L., Milne, B., Jaspars, M.
    Biodiversity: A Source of New Leads for the Pharmaceutical and Agrochemical Industries
    Contributions to Conferences: Posters

Refine

Chapters in Books, Reports and Conference Proceedings

Contributions to Conferences

Contributions to Journals

Working Papers

Other Contributions

Update