Siamkhanthang Neihsial

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Density functional theory at the B3LYP/6-31G* level with counterpoise correction has been employed to study six sets of nitrogenous bases for the capacity of each to form H-bonded dimers restricted to a chosen pairing configuration. These results are augmented by MP2/6-311++G(d,p) single point calculations on the B3LYP/6-31G* optimized geometries. Each set(More)
A number of sets of nitrogenous bases (substituted pyrimidines, pyrazines and pyridines) are studied using the B3LYP/6-31G* strategy (with counterpoise correction) for their ability to associate among themselves and form stable well-defined hydrogen-bonded base pairs. This is to determine their suitability to furnish base pairs which may serve as potential(More)
Molecular dynamics (MD) simulations have been carried out to understand the binding mechanism of various chiral single-walled carbon nanotubes (SWCNTs) and single-stranded DNA (ssDNA) of four different nucleobase sequences (i.e., ssdA(14), ssdT(14), ssdG(14), and ssdC(14), where, A, T, G, and C are adenine, thymine, guanine, and cytosine, respectively) in(More)
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