TY - JOUR
T1 - The structure of Watson-Crick DNA base pairs obtained by MP2 optimization
AU - Kurita, Noriyuki
AU - Danilov, Victor I.
AU - Anisimov, Victor M.
N1 - Funding Information:
The author (N.K.) is grateful to the Kayamori Foundation of Informational Science Advancement, the Inamori Foundation and the Ministry of Education, Science, Sports and Culture of Japan (No. 15310088) for the support of this research.
PY - 2005/3/7
Y1 - 2005/3/7
N2 - The isolated G-C and A-T canonical Watson-Crick DNA base-pairs were optimized by the second-order Møller-Plesset (MP2) method with the 6-311G(d), 6-311G(d,p), 6-311G(2d,p), 6-311G(2df,p) and 6-311G(2df,pd) basis sets. The G-C base pair is found to have an intrinsically nonplanar geometry, while A-T has a planar geometry. The obtained nonplanar geometry of G-C was compared with the experimental as well as previous calculated results to discuss the importance of the nonplanarity of DNA base pairs. The obtained interaction energies between DNA bases vary from -25.29 to -28.88 (G-C) and from -12.34 to -14.94 (A-T) kcal/mol, depending on the basis sets used here.
AB - The isolated G-C and A-T canonical Watson-Crick DNA base-pairs were optimized by the second-order Møller-Plesset (MP2) method with the 6-311G(d), 6-311G(d,p), 6-311G(2d,p), 6-311G(2df,p) and 6-311G(2df,pd) basis sets. The G-C base pair is found to have an intrinsically nonplanar geometry, while A-T has a planar geometry. The obtained nonplanar geometry of G-C was compared with the experimental as well as previous calculated results to discuss the importance of the nonplanarity of DNA base pairs. The obtained interaction energies between DNA bases vary from -25.29 to -28.88 (G-C) and from -12.34 to -14.94 (A-T) kcal/mol, depending on the basis sets used here.
UR - http://www.scopus.com/inward/record.url?scp=14344256924&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=14344256924&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2005.01.087
DO - 10.1016/j.cplett.2005.01.087
M3 - Article
AN - SCOPUS:14344256924
SN - 0009-2614
VL - 404
SP - 164
EP - 170
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -