Murillo H. Queiroz

Effects of sequential microhydration on thymine tautomerization

The tautomerization of thymine between its keto and enol forms is a key event for spontaneous mutagenesis. While the intrinsic enol-to-keto conversion is kinetically hindered in the gas phase, the presence of a discrete microhydration environment can drastically alter this landscape. Our M06-2X free energy calculations...