Bruce Milne Email & Phone Number

Aberdeen, Gb

Aberdeen, Scotland, United Kingdom

San Sebastián, Spain

Real-space time-dependent density functional theory applied to biospectroscopy.

Coimbra, Portugal

Theoretical studies of the effect of microenvironment on the absorption and emission spectra of firefly luciferin/luciferase systems.TDDFT/Fragment Molecular Orbital calculations to evaluate the influence of luciferase active site residues on electronic excitations in luciferase/luciferin systems.(TD)DFT investigation of methods for enhancing nonlinear optical properties of organic and organometallic compounds. Application of semi-empirical electronic structure methods to the parallel calculation of (hyper)polarizabilities for large databases of compounds.

Similar to the peer-reviewing process, this work involves reviewing manuscripts before they are submitted to scientific or technical journals.Manuscript evaluation includes reporting to the authors on the significance of the work within the relevant field, whether or not the conclusions of the study are justified by the results obtained and how the presentation of these results can be optimized. General advice is given on ways in which the manuscript or the research itself might be improved.

Provision of computational chemistry support in the area of marine natural product structure determination.Calculation of circular dichroism spectra of novel marine secondary metabolites.

Molecular dynamics structure elucidation studies of novel membrane-active biocidal compounds derived from marine natural products.

Faculdade De Farmácia

Quantum and classical computational investigations of xanthone derivatives with highly isoform-specific Protein Kinase C modulating capabilities and previously demonstrated activity against a number of human cancer cell lines.Homology modelling of Protein Kinase C isozymes, protein-ligand docking, and development of force field parameters for use in molecular dynamics simulation of the zinc-containing C1 domains.Analysis of QSAR data based on quantum mechanical as well as classical descriptors using classification/regression support vector machine algorithms and conventional statistical modelling methods.Supervision of student projects involving molecular simulation studies.

Providing computational chemistry support in the development of therapeutic agents aimed at dispersing protein aggregates formed in neurodegenerative disorders. Work included QSAR and lead development/optimisation in collaboration with synthetic/medicinal chemists within the group and with biologists and mental health workers from the Institute of Medical Sciences (Foresterhill, Aberdeen). The Sybyl molecular modelling package in conjunction with the QSAR with CoMFA module was used both for activity modelling and to provide information about the nature of the protein binding site involved (all that was known about the protein fragments involved was the sequence but the structure remains to be solved). Assistance with the solution of problems relating to analytical methods. Involvement with the many areas of the project lead to my becoming responsible for monitoring and evaluating the literature relating to a number of aspects of the project including pharmacology, synthesis and photochemistry and dissemination of relevant information to co-workers.

Varied duties within Nutritional Chemistry Group (team studying prevention of colon cancer) studying intestinal absorption of plant-derived phenolic compounds. Main area of work was setting up and maintaining PC-based linux systems and subsequent density functional investigation of spin densities in variously substituted phenylpropanoid radicals using the GAMESS-US quantum chemistry package. Investigation of DFT reactivity indices for use in QSAR relating to membrane permeability of phenylpropanoids. When required, assistance was given to the group’s computing officer with setting up the institute’s openMosix linux cluster. Duties also included optimisation of synthetic route of gingerol, assisting technical staff with development of HPLC techniques used in monitoring cell (CACO2) culture studies and upkeep of NMR instrumentation.

General chemical/biological technical support in pharmacology research and teaching laboratories. This position required the use of techniques such as gas chromatography, fluorescence and UV/Vis spectroscopy, as well as cell harvesting and culture work (level 2 containment protocol). Duties also included liaising with staff from other university departments and hospital units to coordinate work and supervision of undergraduate research projects. UK Government (Home Office) accreditation obtained during this period for performing and supervising non-human biological studies.The main research project worked on during this period involved the determination of pharmacokinetic profiles for the local anaesthetics lidocaine and bupivicaine following intraocular (peribulbar) administration to elderly surgical patients undergoing cataract removal.

Phd, Chemistry

Activities and Societies: Student representative on departmental safety committeeThesis title: Theoretical studies of cyclic octapeptides.

Bsc, Chemistry

Activities and Societies: Student demonstrator (organic chemistry). As a student member of the Royal Society of Chemistry I was involved.