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DFT study of the gas phase proton transfer in guanine assisted by water, methanol, and hydrogen peroxide

✍ Scribed by Vassil B. Delchev; Hans Mikosch

Book ID
106239584
Publisher
Springer-Verlag
Year
2005
Tongue
English
Weight
593 KB
Volume
12
Category
Article
ISSN
1610-2940

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## Abstract Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2‐amino‐2‐oxazoline, 2‐amino‐2‐thiazoline, and 2‐amino‐2‐imidazoline in the gas phase and in water. Two react