Dynamics of DNA : a quantum-chemical study

J.J.C. van Lier; L.H. Koole; H.M. Buck

doi:10.1002/recl.19831020305

Dynamics of DNA : a quantum-chemical study

J.J.C. van Lier, L.H. Koole, H.M. Buck

Department of Chemical Engineering and Chemistry

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Abstract

On the basis of CNDO-2 and MNDO quantumchemical calculations we suggest that direct generation of Pv trigonal bipyramidal (TBP) intermediates, in pC and pT fragments of ds DNA with repetitive purine-pyrimidine sequences, results in the B ¿ Z transition via a selective pathway. The calculations reveal that 5'-d(GpC), 5'-d(GpT), 5'-d(ApC) and 5'-d(ApT) fragments are selected to initiate the B ¿ Z transition. We therefore suggest that the cooperative B ¿ Z transition can only proceed in helices having repetitive GC, GT, AC or AT sequences.

Original language	English
Pages (from-to)	148-154
Journal	Recueil des Travaux Chimiques des Pays-Bas
Volume	102
Issue number	3
DOIs	https://doi.org/10.1002/recl.19831020305
Publication status	Published - 1983

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van Lier, J. J. C., Koole, L. H., & Buck, H. M. (1983). Dynamics of DNA : a quantum-chemical study. Recueil des Travaux Chimiques des Pays-Bas, 102(3), 148-154. https://doi.org/10.1002/recl.19831020305

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abstract = "On the basis of CNDO-2 and MNDO quantumchemical calculations we suggest that direct generation of Pv trigonal bipyramidal (TBP) intermediates, in pC and pT fragments of ds DNA with repetitive purine-pyrimidine sequences, results in the B ¿ Z transition via a selective pathway. The calculations reveal that 5'-d(GpC), 5'-d(GpT), 5'-d(ApC) and 5'-d(ApT) fragments are selected to initiate the B ¿ Z transition. We therefore suggest that the cooperative B ¿ Z transition can only proceed in helices having repetitive GC, GT, AC or AT sequences.",

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year = "1983",

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T1 - Dynamics of DNA : a quantum-chemical study

AU - van Lier, J.J.C.

AU - Koole, L.H.

AU - Buck, H.M.

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Y1 - 1983

N2 - On the basis of CNDO-2 and MNDO quantumchemical calculations we suggest that direct generation of Pv trigonal bipyramidal (TBP) intermediates, in pC and pT fragments of ds DNA with repetitive purine-pyrimidine sequences, results in the B ¿ Z transition via a selective pathway. The calculations reveal that 5'-d(GpC), 5'-d(GpT), 5'-d(ApC) and 5'-d(ApT) fragments are selected to initiate the B ¿ Z transition. We therefore suggest that the cooperative B ¿ Z transition can only proceed in helices having repetitive GC, GT, AC or AT sequences.

AB - On the basis of CNDO-2 and MNDO quantumchemical calculations we suggest that direct generation of Pv trigonal bipyramidal (TBP) intermediates, in pC and pT fragments of ds DNA with repetitive purine-pyrimidine sequences, results in the B ¿ Z transition via a selective pathway. The calculations reveal that 5'-d(GpC), 5'-d(GpT), 5'-d(ApC) and 5'-d(ApT) fragments are selected to initiate the B ¿ Z transition. We therefore suggest that the cooperative B ¿ Z transition can only proceed in helices having repetitive GC, GT, AC or AT sequences.

U2 - 10.1002/recl.19831020305

DO - 10.1002/recl.19831020305

M3 - Article

VL - 102

SP - 148

EP - 154

JO - Recueil des Travaux Chimiques des Pays-Bas

JF - Recueil des Travaux Chimiques des Pays-Bas

SN - 0165-0513

IS - 3

ER -

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10.1002/recl.19831020305