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Daniel Cole

I am currently a lecturer in computational medicinal chemistry at the School of Chemistry, Newcastle University. My research is aimed at the application of quantum mechanics to interesting questions in the biological sciences. Used alongside high performance computing, quantum mechanics has the potential to accurately predict physical and chemical properties of systems of hundreds to thousands of atoms. Much of my research is therefore aimed at using large-scale quantum mechanical calculations to develop better models for the description of protein interactions and dynamics, and ultimately for the design of pharmaceutical molecules. I also aim to understand how nature harnesses some of the more exotic characteristics of quantum mechanics to perform a desired function, evidence for which can be found in photosynthetic light-harvesting complexes in plants and bacteria, and even the proteins that transport oxygen around our bodies.

Before taking up my post at Newcastle, I held a Marie Curie international outgoing fellowship, hosted by the Theory of Condensed Matter Group at the University of Cambridge and the Jorgensen Lab at the Chemistry Department of Yale University. I have previously also worked as a Research Associate at the Chemistry department of the National University of Singapore.

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Recent News

May 2016. I will be taking part in the Lennard-Jones Centre masterclass in computer-aided drug design.

February 2016. I have been appointed to a lectureship in computational medicinal chemistry at Newcastle University beginning in July 2016.

February 2016. Our work on biomolecular force field parameterisation will be presented at the ACS Spring Meeting and the CECAM workshop Beyond point charges: novel electrostatic developments in force fields.

July 2015. I have moved from Yale to Cambridge to complete the return phase of my Marie Curie Fellowship.

May 2015. Congratulations to Greg Lever on the publication of his Ph.D. thesis 'Large-Scale Quantum Mechanical Enzymology' in Springer Theses.

December 2014. Our recent paper on DDEC electron density partitioning in ONETEP features on the front cover of J. Chem. Theory Comput. (Volume 10, Issue 12)

August 2014. Our dynamical mean field theory study of myoglobin has featured on the Inside Science News Service