First Principles Calculations of the pK_a Values and Tautomers of Isoguanine and Xanthine

Keyphrases

• 5-bisphosphate 20%
• Aqueous Solution 60%
• B3LYP Functional 20%
• Base Pairing 20%
• Basis Selection 40%
• Bonding Characteristics 20%
• Complementary Hydrogen Bonding 20%
• Deamination 20%
• Density Functional Theory 20%
• Deoxynucleotides 20%
• DNA Polymerase 40%
• DNA Replication 20%
• DNA Sequencing 20%
• Endogenous Damage 20%
• Enols 20%
• First-principles 20%
• First-principles Calculations 100%
• G-base 20%
• Gas Phase 60%
• Guanine 20%
• Hydrogen Bonds (H-bonds) 20%
• Hydrogen Donor 40%
• Ionization Equilibrium 20%
• Isoguanine 100%
• Minor Groove 40%
• Neutral Form 20%
• Physiological pH 20%
• Potential Hydrogen 20%
• Proton 20%
• Purine 40%
• Quantum Mechanical Methods 20%
• Tautomeric Equilibrium 20%
• Tautomeric Forms 60%
• Tautomers 100%
• Xanthine 100%

Biochemistry, Genetics and Molecular Biology

• Adenine 33%
• Aqueous Solution 100%
• Base Pairing 33%
• Deamination 33%
• Deoxyribonucleotide 33%
• DNA Polymerase 66%
• DNA Synthesis 33%
• DNA Template 66%
• Enol 33%
• Guanine 33%
• Hydrogen Bond 100%
• Solution and Solubility 33%
• Tautomer 100%
• Tautomerization 33%

Chemistry

• Deoxyribonucleotide 20%