The Involvement of Redox Active Metals in Alzheimer’s Disease: What Can Computational Chemistry Tell Us? (pp. 185-198)
Authors: Arvi Rauk
Abstract: I first encountered Leland (Lee) Allen in 1968 when I went to Princeton on a postdoctoral fellowship to study stereochemical properties of pyramidal molecules under the supervision of Kurt Mislow. I had already been introduced to ab initio computational procedures at the University of Toronto under the tutorship of Imre Csizmadia while during my PhD thesis research with the late Saul Wolfe at Queen’s University. Not a computational chemist, Mislow immediately introduced me to Lee who took me enthusiastically into his research group. Lee was and still is always enthusiastic about everything. It soon became apparent that the computational software and hardware at Princeton would not permit me to get far in my planned study of chiral amines, sulfoxides, phosphines and arsines. Indeed, there was still considerable debate in the literature as to whether Hartree-Fock theory was adequate to describe the pyramidal structure even of ammonia, or whether configuration interaction was required to get the barrier to pyramidal inversion right! Not one to beat about the bush, Lee sent me to the IBM labs in San Jose to find out. The aim was to make the basis set sufficiently complete so that the Hartree-Fock limit could be reached to within a small fraction of the magnitude of the barrier, 24 kJ/mol. Together with Enrico Clemente, we succeeded in showing that correlation is not necessary for that problem. I spent a year and a half at Princeton, but have seen Lee on very few occasions since those days. However, his inspirational guidance started me on the path that led, forty years later, to the study of the chemistry of Alzheimer’s.