Quantum Mechanical Methods Predict Accurate Thermodynamics of Biochemical Reactions.

摘要: Thermodynamics plays a crucial role in regulating the metabolic processes all living organisms. Accurate determination of biochemical and biophysical properties is important to understand, analyze, synthetically design such for engineered systems. In this work, we extensively performed first-principles quantum mechanical calculations assess its accuracy estimating free energy reactions developed automated quantum-chemistry (QC) pipeline (https://appdev.kbase.us/narrative/45710) prediction thermodynamics parameters reactions. We benchmark QC methods based on density functional theory (DFT) against different basis sets, solvation models, pH, exchange-correlation functionals using known thermodynamic from NIST database. Our results show that when combined with simple calibration yield mean absolute error range 1.60-2.27 kcal/mol functionals, which comparable experimental measurements. This over diverse set unprecedented near chemical 1 usually desired DFT calculations.