Quantum Mechanical Methods Predict Accurate Thermodynamics of Biochemical Reactions.

ABSTRACT: Thermodynamics plays a crucial role in regulating the metabolic processes in all living organisms. Accurate determination of biochemical and biophysical properties is important to understand, analyze, and synthetically design such metabolic processes for engineered systems. In this work, we extensively performed first-principles quantum mechanical calculations to assess its accuracy in estimating free energy of biochemical reactions and developed automated quantum-chemistry (QC) pipeline (https://appdev.kbase.us/narrative/45710) for the prediction of thermodynamics parameters of biochemical reactions. We benchmark the QC methods based on density functional theory (DFT) against different basis sets, solvation models, pH, and exchange-correlation functionals using the known thermodynamic pro

SUBMITTER: Joshi RP 

PROVIDER: S-EPMC8047721 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature