Accurate proton affinity and gas-phase basicity values for molecules important in biocatalysis

Area of Science:

• Computational Chemistry
• Biochemistry
• Quantum Mechanics

Background:

• Accurate prediction of protonation states is crucial for understanding biochemical processes like acid/base catalysis.
• Existing computational models require validation and improvement for biological relevance.

Purpose of the Study:

• To provide benchmark quantum calculations for proton affinities and gas-phase basicities of biologically relevant molecules.
• To create a database for developing and parametrizing next-generation computational models.

Main Methods:

• Utilized multilevel and density functional quantum models.
• Calculated proton affinities and gas-phase basicities for a diverse set of biomolecules.
• Included nucleic acid bases, ribose, amino acid components, and phosphates/phosphoranes.

Main Results:

• Presented a comprehensive thermodynamic characterization of protonation states.
• Compared the performance of various quantum mechanical models.
• Established a benchmark database for computational chemistry.

Conclusions:

• The study provides high-level thermodynamic data essential for biochemical research.
• The benchmark database will aid in the development of improved computational methods for predicting pK(a) and solvation energies.