Field of Science

Andrew Grant

Andrew Grant's name may not be known to everyone, but he was a well-known computational chemist who made some very original contributions to the field. For most of his career he worked at AstraZeneca. 

A few days ago he tragically passed away from a massive heart attack while still in excellent health and in his 40s. Makes you appreciate how fortunate you are to be alive and how fragile your time on this planet is. Although I never met him, I remember him giving a talk at OpenEye a few years ago on electrostatics. I remember an unassuming, cheerful man who was clearly passionate about his science.

Grant's longtime friend and colleague Anthony Nicholls of OpenEye has a moving and informative tribute on his webpage. As Anthony notes, wholly original contributions in the field of molecular modeling have been very rare.

"More than just encouragement, he gave ideas. Before he had settled in Macclesfield he had spent a year in the Wilmington branch, working with Brian Masek. Brian had been playing around with the superposition of molecules represented as fused spheres. The code he had written was slow and prone to getting stuck in local minima, but when it worked it gave strikingly good overlays. While Andy was with Harold Scheraga, he had been given the task of seeing how one might use Gaussians to calculate a robust and rapid estimate of molecular area- a problem he had not solved. However, he had worked with Professor Barry Pickup at Sheffield University, his PhD advisor, on the concept of representing molecular volumes with Gaussians. In fact, although it is little appreciated, I think that work with Barry and Maria Gallardo, who became his long-time partner, was one of the best ever in the modeling of molecules. It is highly unintuitive that one can use Gaussians to not just represent the volume of an atom, many had been drawn to that concept before, but to use the convolution formula for Gaussians to represent spherical overlaps- to any order! Pure genius. And the result- that you could model the fused sphere volume to within 0.1%- I do believe is the most remarkable result I have ever seen in our field."

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