Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

• Published in: Journal of chemical theory and computation Vol. 18; no. 4; pp. 2584 - 2596
• Main Authors: Brandt, Felix, Jacob, Christoph R
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.04.2022
• Subjects: Amino acids; Biomolecular Systems; Catechol; Computational chemistry; Computer Simulation; Mathematical analysis; Point charge; Quantum Theory; Residues; Uncertainty

While QM/MM studies of enzymatic reactions are widely used in computational chemistry, the results of such studies are subject to numerous sources of uncertainty, and the effect of different choices by the simulation scientist that are required when setting up QM/MM calculations is often unclear. In...