Complex Molecular Systems: Dynamics Simulations at the frontiers of high-performance computing, physics, and digital aesthetics

In 1929 Paul Dirac famously wrote ‘…The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum mechanics should be developed, which can lead to the main features of complex atomic systems without too much computation’. Certainly when it comes to chemistry, Dirac’s statement is arguably as accurate now as it was then, although our operational definition of what constitutes ‘too much computation’ has changed appreciably from what one might have imagined in 1929, and has in fact undergone continual revision since the 1950s. The last decade has seen another significant shift in perspective, due to the increasingly prominent role that massive parallelism and stream computing have come to play across many fields of scientific computing. In this talk, I will give an overview of recent work in my lab, carried out at the interface of molecular physics, high-performance computing, scientific visualisation, human-computer interaction, and digital aesthetics. By utilising parallel software frameworks, stream computing architectures, and interactive molecular simulation platforms, I will describe developments and applications of a number of approaches which have furnished significant atomically-resolved insight into a range of complex molecular systems, across a range of different areas of chemistry, including: non-equilibrium effects that determine reaction outcomes in typical organic chemistry solvents [1], the role that excited molecular quantum states play in determining atmospheric photochemical chemical reaction products [2], and new ideas for tackling conformational path sampling on rugged potential energy surfaces in biomolecular and condensed phase systems [3].

[1] Glowacki et al., Nature Chem, v3, 850–855 (2011); Dunning et al., Science, v347(6221) p530 (2015); Carpenter et al. PCCP, doi:10.1039/C4CP05078A; Glowacki et al., JACS, 2010, v132(39), p13621; [2] Glowacki et al., Science, v 337(6098), p1066 (2012); Curchod, Martinez, & Glowacki, in press; [3] Glowacki et al., Nature Chem, 3, 850–855 (2011); Glowacki et al., Faraday Discuss 169, 2014,169, 9-22; Glowacki et al., Molecular Aesthetics (MIT Press) Sept 2013