Force field for platinum binding to adenine and guanine taking into account flexibility fo nucleic acids bases

Article Abstract:

Ab initio quantum mechanics calculations using [Pt(NH3)3 purine](super 2+), where purine is either adenine of guanine, as a model system were performed to study the force field for platinum binding to adenine and guanine. Findings indicated that the common assumption of planarity of nucleic acid bases results to an overestimated out-of-plane bending molecular mechanics constant for platinum. Results also suggested that a better distribution of the bending deformation within the Pt adduct can be obtained by allowing the N7 atom to deviate out of the nucleobase plane.

Platinum, Guanine, Binding energy

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Conformational properties of the deoxyribose and ribose moieties of nucleic acids: a quantum mechanical study

Article Abstract:

A study was conducted to examine the conformational energetics related to the puckering of the deoxyribose and ribose sugars in nucleic acids using high-level ab initio quantum mechanical computations. The nucleic acid atom names and dihedral angle nomenclature were utilized for their model compounds counterparts. Results indicated that decreases in furanose amplitude correlated with the crossing of the east barrier in both deoxyribose and ribose.

Analysis, Quantum theory, Quantum mechanics, Ribose

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Investigation of chemical shift and structure relationships in nucleic acids using NMR and density functional theory methods

Article Abstract:

Research into the conformational dependence on 13C and 15N shifts in nucleic acids is presented. It was established that 13C and 15N chemical shifts are sensitive to structural changes.

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