My early research focused on NMR spectroscopy of organometallic systems, using heteronuclear NMR to study molecular structure and dynamics in solution. This led to applications to macromolecular systems with publications on proteins, DNA and carbohydrate systems. In particular the 1993 publication of the 3D NMR structure of heparin (with Barbara Mulloy), has subsequently been validated many times by X-ray and other methods. This structure determination required careful and novel analysis of NMR nOe data using methods developed by me. This interest in scientific software development led me to spend 5 years in the commercial software domain working for Biosym in the gentle and pleasant climate of San Diego.
Since 2001 I have worked for Syngenta R&D Information Systems, firstly in the domain of developing and supporting systems for plant biotechnology. I also manged the team supporting company efforts in chemical informatics and bioinformatics for chemical discovery. My current role is focussed on data and information standards, software tools and collaborations in support of R&D goals.
I maintain a keen interest in technical and research computing and in the scientific literature in the fields of quantum chemistry, molecular simulation and databases, small molecule and protein structure, informatics and many kinds of data analysis and visualisation techniques.
One recent highlight was the Syngenta and Wellcome Trust funded meeting on 'Molecular Informatics Open Source Software' or MIOSS 2011, that I conceived, organised and chaired. Considered by several participants as a ground breaking forum for industry and the open source community to collaborate and innovate, it is a concept and event in which I take great pride.
Education: Ph.D Chemistry, London University