Bruce Milne

Bruce Milne

Bruce Milne is a post-doctoral researcher whose work focusses mainly on the study the optical properties of organic and organometallic chromophores of biological origin using methods based on time-dependent density functional theory.


Bruce obtained his BSc (Hons) degree in General Chemistry from the University of Aberdeen, Scotland in 1998. His honors project combined organic synthesis with molecular dynamics simulation in an attempt to understand and control features of the synthetic pathway to oligomeric of 1,3-alkylpyridinium salts derived from marine sponges.

Continuing in the marine natural products field he completed his PhD in 2003 under the supervision of Marcel Jaspars at the University of Aberdeen. Central to his studies was understanding the role of amino acid substitutions in determining the conformational properties of a group of post-translationally modified cyclic octapeptides, the patellamides, isolated from collections of the marine ascidian Lissoclinum patella. A combination of molecular dynamics simulation using empirical force fields and density functional theory calculations were used in this work with the DFT calculations being extended to studies of the Cu2+ binding properties of the patellamides.

Following his PhD he worked at the Rowett Research Institute in Aberdeen performing QSAR studies of intestinal absorption of plant polyphenols with cancer preventing properties. Following this he worked for University of Aberdeen spin-off company Tau Therapeutics providing computational medicinal chemistry support in the development of compounds for the treatment of Alzheimer's disease.

As holder of a post-doctoral position at the Faculdade de Farmacía (Universidade de Porto) from 2004 he worked on applying machine learning methods to developing models of the activity of xanthone-based inhibitors of protein kinease C (PKC) and used homology modelling and molecular dynamics to study the structural properties of PKC variants. In addition, he continued his use of molecular simulation and electronic structure calculations to predict and rationalize the properties of compounds of marine origin and extended this to include organometallic compounds (both natural and synthetic). During this time he became interested in the optical properties of the molecules under study and began to work with time-dependent DFT to study optical absorption and circular dichroism in marine compounds.

Moving to the Centro de Fisíca Computacional (Universidade de Coimbra) in 2008 he continued investigations of the optical properties of natural products with studies of color-tuning in firefly bioluminescence. Working in this area led to collaboration with Steen Bronsted Nielsen of the University of Aarhus in Denmark and combined experimental and theoretical investigations of the absorption spectrum of firefly luciferin anion in vacuo. This collaboration continues to this day and has moved into the area of microenvironmental effects on chlorophyll spectral tuning in connection with the Nano-Bio Spectroscopy group of Prof. Angel Rubio at the University of the Basque Country in San Sebastian, Spain.

Through this and other projects he has been involved in collaborative research with experimentalists and other computational scientists in Brazil, France, Germany, Scotland, Sweden, the United Arab Emirates and the USA.

Current research interests

Optical spectroscopy of biological molecules

  • Evaluation of the role of microenvironmental effects in altering biochromophore absorption spectra in protein complexes
  • Real-space TDDFT as a tool for prediction of circular dichroism spectra to aid in structural studies of natural products
  • Extension of real-space TDDFT methods to large systems such as biomacromolecules.

Nonlinear optics

  • Relativistic enhancement of nonlinear optical properties in organic molecules containing heavy p-block elements
  • 'Uninteresting' natural products as a source of novel organic chromophores for optical applications.



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