Poster abstracts
Poster number 33 submitted by Paige Bowling
Application of Multiscale Fragmentation Approaches to Enzymatic Barrier Heights
Paige E. Bowling (Biophysics), Dustin R. Broderick (Chemistry & Biochemistry, The Ohio State University)
Abstract:
This talk will explore the different aspects of fine-tuning multiscale fragmentation approaches for protein systems and then we will discuss its application for calculating enzymatic barrier heights. Recent work has shown that QM models with hundreds of atoms may be required to obtain convergence, which limits the levels of theory that can be applied. By using a multiscale fragmentation approach, we are able to push to the ab initio limit in systems with hundreds of atoms. Through sequential testing of distance-based thresholding, many-body expansion truncation, and different combinations of levels of theory for high-/low-level layers we have been able to establish a protocol for completing energetic calculations on protein systems. Here we have considered the methyl transfer by human catechol O-methyltransferase (COMT) to test our procedures capability to predict accurate enzymatic barrier heights.
Keywords: Quantum Chemistry, Computational Chemistry, Method Devlopment