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Full-Text Articles in Physical Sciences and Mathematics
Nmr Spectroscopic Properties Of Nucleotides, And A New Method Of Numeric Calculation Of Raman Intensities For Organic Molecules, William R. Ehrhardt
Nmr Spectroscopic Properties Of Nucleotides, And A New Method Of Numeric Calculation Of Raman Intensities For Organic Molecules, William R. Ehrhardt
MSU Graduate Theses
General and accurate computational methodologies are currently lacking for large chemical systems. This is primarily due to the computational expense required to perform calculations on systems with one hundred or more atoms. Calculated spectroscopic properties could aid in the process of elucidating structural features of large biologically relevant molecules if accurate and inexpensive methods are developed. Towards this end the first steps were taken to design a general methodology for predicting NMR chemical shifts of large nucleic acid systems. It was found that HF and semi-empirical methods were not sufficient for optimization of nucleobases, and therefore larger nucleotide or nucleic …
Modeling The 3-Dimensional Structure Of D(Cgcgaattcgcg) And Its 8-Oxo-Da5 Adduct With 1h Nmr Noesy Refinements, Christopher Miles Reynolds
Modeling The 3-Dimensional Structure Of D(Cgcgaattcgcg) And Its 8-Oxo-Da5 Adduct With 1h Nmr Noesy Refinements, Christopher Miles Reynolds
MSU Graduate Theses
Since the characterization of the oligomer d(CGCGAATTCGCG) has been published by Dickerson et al., computational studies have been carried out to produce an accurate 3D model. These models are important for visualizing how certain DNA repair enzymes, such as the glycosylases, recognize sites of damage by signatures of local 3D distortion. Using 1H NOESY-generated internuclear distances to replicate the model of this oligomer and a derivative with an 8-oxo-dA5 lesion, we propose characteristics of helical distortion that DNA glycosylases might use for identifying this form of damage. In addition, this method of comparison can be used to study the repair …