Biopolymers and cell. 1989. Volume 5. № 5. 19 - 31

V. I. Danilov, I. S. Tolokh

HYDRATION OF URACIL AND THYMINE METHYLDERIVATIVES: A MONTE CARLO SIMULATION

Summary

    The performed simulation has shown that under methylation of uractl and thymine NH-groups the interaction energy between base and water (Uwb) increases. It has also been detected that this energy increase is observed in the 1st and 3-rd sectors. These conclusions do not confirm the assumption made in literature about the character of interaction between methylated bases and water. According to this assumption, when the NH-group is methylated, the energy of UWb in this sector decreases at the expense of the van der Waals interactions between the methyl group and water, whose energy compensates the Uwb energy increase due to the break of the H-bond. Regulation of water molecules near hydrophobic group under the hydration of polar molecules is detected for the first time.