TY - JOUR
T1 - B-DNA Structure and Stability: The Role of Hydrogen Bonding, π–π Stacking Interactions, Twist-Angle, and Solvation
AU - Poater, J.
AU - Swart, M.
AU - Bickelhaupt, F.M.
AU - Fonseca Guerra, C.
PY - 2014
Y1 - 2014
N2 - We have computationally investigated the structure and stability of B-DNA. To this end, we have analyzed the bonding in a series of 47 stacks consisting of two base pairs, in which the base pairs cover the full range of natural Watson-Crick pairs, mismatched pairs, and artificial DNA base pairs. Our analyses provide detailed insight into the role and relative importance of the various types of interactions, such as, hydrogen bonding, π-π stacking interactions, and solvation/desolvation. Furthermore, we have analyzed the functionality of the twist-angle on the stability of the structure. Interestingly, we can show that all stacked base pairs benefit from a stabilization by 6 to 12 kcal mol
AB - We have computationally investigated the structure and stability of B-DNA. To this end, we have analyzed the bonding in a series of 47 stacks consisting of two base pairs, in which the base pairs cover the full range of natural Watson-Crick pairs, mismatched pairs, and artificial DNA base pairs. Our analyses provide detailed insight into the role and relative importance of the various types of interactions, such as, hydrogen bonding, π-π stacking interactions, and solvation/desolvation. Furthermore, we have analyzed the functionality of the twist-angle on the stability of the structure. Interestingly, we can show that all stacked base pairs benefit from a stabilization by 6 to 12 kcal mol
UR - https://www.scopus.com/pages/publications/84902263271
UR - https://www.scopus.com/inward/citedby.url?scp=84902263271&partnerID=8YFLogxK
U2 - 10.1039/c4ob00427b
DO - 10.1039/c4ob00427b
M3 - Article
SN - 1477-0520
VL - 12
SP - 4691
EP - 4700
JO - Organic and Biomolecular Chemistry
JF - Organic and Biomolecular Chemistry
ER -