The study of the stability of Watson-Crick nucleic acid base pairs in water and dimethyl sulfoxide: computer simulation by the Monte Carlo method.
An extensive computer simulation of nucleic acid bases and Watson-Crick base pairs in a water cluster and DMSO cluster is performed by the Monte Carlo method. It is demonstrated that the unfavorable energetics of pair formation in a water cluster is determined by the significant destabilizing contribution of solvent to the energy of complex formation. It is shown that the formation of coplanar base pairs in a DMSO cluster is favorable. The DMSO cluster stabilizes A-U and A-T base pairs and the insignificant destabilization of the G-C base pair by a DMSO cluster is much less than the stabilization which occurs due to the attraction between bases.
Danilov
V I
VI
Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, Kiev, Ukraine.
Zheltovsky
N V
NV
Slyusarchuk
O N
ON
Poltev
V I
VI
Alderfer
J L
JL
D001482:Base Composition; D003198:Computer Simulation; D004121:Dimethyl Sulfoxide; D006860:Hydrogen Bonding; D009010:Monte Carlo Method; D009690:Nucleic Acid Conformation; D009696:Nucleic Acids / Q000737:chemistry*; D012995:Solubility; D013816:Thermodynamics; D014867:Water
D009696:Nucleic Acids; D014867:Water; D004121:Dimethyl Sulfoxide