Quantum mechanics and human dynamics

Abstract The story of the development of quantum mechanics is briefly told, from the perspective of human dynamics, and in the spirit of the sobering truth behind it. Three long term contributions from the author’s lab are succinctly presented: (i) FFLUX, a machine-learnt potential for the molecular dynamics of peptides in water, thereby overhauling the architecture of classical force fields; (ii) REG, an unbiased and minimal method to compute chemical insight, thereby reducing the vexing gap between it and modern wavefunctions; (iii) AIBL, a gas-phase-based predictor of pK a values in solution, including for tautomerisable and multiprotic compounds of more than 50 atoms, and able to even correct experiment.