Abstract
Density functional methods involving the B3LYP functional and M062X, WB97XD, and B97D ones optimized for calculations of long-range interactions are used to carry out theoretical analysis of the structural and thermodynamic parameters of complementary adenine-thymine, adenine-uracil, and guanine-cytosine base pairs with hydrogen bonds. The calculated values of the structural and thermodynamic parameters are corrected according to the basis superposition error. The enthalpy factor is demonstrated to prevail over the entropy one during the formation of the guanine—cytosine complex, indicating that the equilibrium constant is of great importance. It is discussed whether the M062X, WB97XD, and B97D functionals can be applied to describe hydrogen-bonded systems.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
