Premium
A Monte Carlo study of the hydration of thymine molecule associates
Author(s) -
Danilov V.I.,
Tolokh I.S.,
Poltev V.I.
Publication year - 1984
Publication title -
febs letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.593
H-Index - 257
eISSN - 1873-3468
pISSN - 0014-5793
DOI - 10.1016/0014-5793(84)80513-x
Subject(s) - thymine , stacking , monte carlo method , molecule , dimer , monomer , chemistry , crystallography , materials science , chemical physics , computational chemistry , organic chemistry , dna , polymer , biochemistry , statistics , mathematics
The results of a Monte Carlo study of the hydration of a thymine molecule, its stacked and H‐bonded dimers are presented. It is shown that the stacking interactions of thymine molecules in water arise mainly due to the increase in the water—water interaction during the transition from monomers to dimer. It has been found out that stacked base associates are more preferable than H‐bonded dimers in water. This preference is mainly due to the energetically more favourable structure of water around the stack.