Thermochemistry of Uracil, Thymine, Cytosine, and Adenine
نویسندگان
چکیده
منابع مشابه
An ab initio quantum chemical investigation of TOMS nmr SHIELDING TENSORS IN Adenine-thymine, Adenine-uracil, Guanine-Cytosine & uracil-quartet: comparison between theoretical and experimental results
We have evaluated the NMR shielding tensors for A:T,G:C,A:U in Watson-crick, and U-quartet. We have computed NMR shielding tensors at B31YP level by using 6-31G(d) basis set. We have compute anisotropy and asymmetry in A:T,G:C,A:U and U-quartet. The NMR shielding tensors were calculated using the GIAO method. The natural bonding orbital analysis (NBO) were performed. NBO calculation have been ...
متن کاملSurface-Enhanced Hyper-Raman Spectra of Adenine, Guanine, Cytosine, Thymine, and Uracil
Using picosecond excitation at 1064 nm, surface-enhanced hyper-Raman scattering (SEHRS) spectra of the nucleobases adenine, guanine, cytosine, thymine, and uracil with two different types of silver nanoparticles were obtained. Comparing the SEHRS spectra with SERS data from the identical samples excited at 532 nm and with known infrared spectra, the major bands in the spectra are assigned. Due ...
متن کاملan ab initio quantum chemical investigation of toms nmr shielding tensors in adenine-thymine, adenine-uracil, guanine-cytosine & uracil-quartet: comparison between theoretical and experimental results
we have evaluated the nmr shielding tensors for a:t,g:c,a:u in watson-crick, and u-quartet. we have computed nmr shielding tensors at b31yp level by using 6-31g(d) basis set. we have compute anisotropy and asymmetry in a:t,g:c,a:u and u-quartet. the nmr shielding tensors were calculated using the giao method. the natural bonding orbital analysis (nbo) were performed. nbo calculation have been ...
متن کاملHydration energy of Adenine, Guanine, Cytosine and Thymine : Monte Carlo simulation
The hydration of biomolecules is vitally important in molecular biology, so in this paper thesolvation energy and radial distribution function of DNA bases have been calculated by theMonte Carlo simulation.The geometries of isolated Adenine, Guanine, Cytosine, and Thyminehave been optimized using 6-31+G(d,p) basis function sets. These geometries then will be used inthe Monte Carlo calculation o...
متن کاملhydration energy of adenine, guanine, cytosine and thymine : monte carlo simulation
the hydration of biomolecules is vitally important in molecular biology, so in this paper thesolvation energy and radial distribution function of dna bases have been calculated by themonte carlo simulation.the geometries of isolated adenine, guanine, cytosine, and thyminehave been optimized using 6-31+g(d,p) basis function sets. these geometries then will be used inthe monte carlo calculation o...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2019
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.9b02061