Efficient and Accurate Quantum Chemistry for Biological Systems
In this talk, I will discuss our recent efforts in developing and employing both novel algorithms and novel hardware (ie. graphical processing units) to enable the dramatic speed-up of quantum chemical techniques. Using these approaches, simulations of thousands of atoms that normally require half a week on a standard computer now only take half an hour.
I will discuss recent methods we have developed to further enhance this speed-up by improving the flexibility of minimal basis sets to further reduce the overhead in quantum chemical simulations. Using GPU-accelerated quantum chemistry, we have observed for the first time how quantum mechanical structures of proteins differ from those more typically obtained by force fields and identified how subtle features of the electronic structure of residues remote from the active site contribute strongly to mechanistic features of enzyme catalysis. Time permitting, I will also introduce recent work in accurate mechanistic modeling metalloenzymes and draw some parallels to related work relevant in materials science.