Rajendra P. Joshi, Andrew McNaughton, Dennis G. Thomas, Christopher S. Henry, Shane R. Canon, Lee Ann McCue, and Neeraj Kumar, Quantum Mechanical Methods Predict Accurate Thermodynamics of Biochemical Reactions, DOI: 10.1021/acsomega.1c00997
In this Article, the authors have devised a benchmarked set of quantum chemical methods to accurately predict the free energies of biochemical reactions, thus enabling the prediction of reaction rates and metabolite concentration ranges.