I intercalated a drug with the base pairs AT,AA,GC etc (theoretical work). Then I have calculated the chemical shift values of the base pairs without drug and with drug. There is changes between both of that values as I expected. But I want to compare the chemical shift of the base pairs(without drug) with the available experimental data . Even though I tried most of the journals and the website BMRB, I couldn't find the relevant ideas. Can you please help me regarding this.
Morteza Karimzadeh Younjali
Gauge-Independent Atomic Orbital (GIAO) is a suitable method for the calculation shielding tensors. You can use Gaussian program and optimize base pairs, after optimizing, you can calculate related chemical shifts.
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