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Hydrogen‐bonding preferences in 2,6‐diaminopurine: uracil (thymine) and 8‐methyl adenine:uracil (thymine) complexes

Shashidhar N. Rao, Peter A. Kollman

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Abstract

Abstract We present molecular mechanical calculations on 2,6‐diaminopurine (2,6‐DAP):uracil (thymine) and 8‐methyladenine (8‐methyl A): uracil (thymine) hydrogen‐bonded complexes of various geometries, namely, Watson‐Crick (normal and reverse), Hoogsteen (normal and reverse), and purine N3 type. In contrast to earlier calculations [Ornstein, R. L. & Fresco, J. R. (1983) Proc. Natl. Acad. Sci. USA 80, 5171–5175], the 2,6‐DAP:uracil (thymine) complexes are predicted to be Watson‐Crick and the 8‐methyladenine:uracil (thymine) to be Hoogsteen. The results presented here are more consistent with the observed crystallographic preferences.

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What this paper is about

Abstract We present molecular mechanical calculations on 2,6‐diaminopurine (2,6‐DAP):uracil (thymine) and 8‐methyladenine (8‐methyl A): uracil (thymine) hydrogen‐bonded complexes of various geometries, namely, Watson‐Crick (normal and reverse), Hoogsteen (normal and reverse), and purine N3 type. In contrast to earlier calculations [Ornstein, R. L. & Fresco, J. R. (1983) Proc. Natl. Acad. Sci. USA 80, 5171–5175], the 2,6‐DAP:uracil (thymine) complexes are predicted to be Watson‐Crick and the 8‐methyladenine:uracil (thymine) to be Hoogsteen. The results presented here are more consistent with the observed crystallographic preferences.

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Available abstract

Abstract We present molecular mechanical calculations on 2,6‐diaminopurine (2,6‐DAP):uracil (thymine) and 8‐methyladenine (8‐methyl A): uracil (thymine) hydrogen‐bonded complexes of various geometries, namely, Watson‐Crick (normal and reverse), Hoogsteen (normal and reverse), and purine N3 type. In contrast to earlier calculations [Ornstein, R. L. & Fresco, J. R. (1983) Proc. Natl. Acad. Sci. USA 80, 5171–5175], the 2,6‐DAP:uracil (thymine) complexes are predicted to be Watson‐Crick and the 8‐methyladenine:uracil (thymine) to be Hoogsteen. The results presented here are more consistent with the observed crystallographic preferences.

Key concepts: Thymine, Uracil, Chemistry, Hydrogen bond, Molecular Structure of Nucleic Acids: A Structure for Deoxyribose Nucleic Acid, Stereochemistry, Crystallography, Molecule

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Hydrogen‐bonding preferences in 2,6‐diaminopurine: uracil (thymine) and 8‐methyl adenine:uracil (thymine) complexes — Research Paper | ScholarLens