Proteins are large macromolecules that play a major role in nearly every basic function that occurs in the cell, from enzymes that speed up reactions within the cell to membrane proteins that regulate the cellular environment. Miscues in protein folding or function are often responsible for the onset of diseases, and an understanding of underlying structure-function relationships in these proteins is critical for disease treatment. Nevertheless, computational study of proteins is often restricted either to low-accuracy, force-field approaches on large systems or highly-accurate approaches on small model systems. Massively parallel graphical processing units (GPUs) permits speed-ups for computational chemistry approaches.  Recent tailoring of electronic structure methods for GPUs enables us to apply quantum-mechanical methods to proteins as large as several thousand atoms. We will highlight the increased understanding that our GPU-accelerated, quantum-mechanical approach has provided in the light-driven proton-pump proteorhodopsin, the enzyme catechol-O-methyltransferase, and a small cannabinoid receptor motif.

Predictive enzyme catalysis and protein structure with quantum chemistry on the GPU

244th National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.