The Fukui function values of various atoms in DNA bases have been computed with a view to understand their reactivity. Since reactivity of DNA bases depends on the surrounding solvent medium, the effect of incorporation of bulk solvent around the bases has also been studied using self consistent reaction field approach with in the frame work of Hartree–Fock theory
Different procedures to obtain atom condensed Fukui functions are described. It is shown how the res...
Inner-shell electronic structures, properties and ionization spectra of DNA/RNA bases are studied wi...
Multi-scale quantum-mechanical/molecular-mechanical (QM/MM) and large-scale QM simulation provide va...
Reactive species, produced by oxidation processes in human bodies, is thought to play a major role i...
Reactive species, produced by oxidation processes in human bodies, is thought to play a major role i...
We present the first theoretical study of molecular recognition of systems interacting via multiple ...
We present density functional theory (DFT) calculations using B3LYP/6-31++G∗∗ method to ...
The stability of several base-pairs has been calculated in water medium using self-consistent reacti...
The characterization of hydrogen bonds (H bonds) present in various canonical and noncanonical base ...
The condensed Fukui functions fk of maleimide (1H-pyrrole-2,5-dione) have been calculated using a nu...
Condensed Fukui functions (FF) and philicity provide vital information about functionally reactive s...
In calculations performed with DFT there is a tendency of the purine cation to be delocalized over s...
We calculated solvent accessibility of DNA backbone hydrogen sites, H1\u27-H5\u27 by using molecular...
The solvation of various DNA bases in water, ethanol and chloroform has been explored using the modi...
The density functional theory (DFT) and molecular mechanics (MM) are used to study biochemical react...
Different procedures to obtain atom condensed Fukui functions are described. It is shown how the res...
Inner-shell electronic structures, properties and ionization spectra of DNA/RNA bases are studied wi...
Multi-scale quantum-mechanical/molecular-mechanical (QM/MM) and large-scale QM simulation provide va...
Reactive species, produced by oxidation processes in human bodies, is thought to play a major role i...
Reactive species, produced by oxidation processes in human bodies, is thought to play a major role i...
We present the first theoretical study of molecular recognition of systems interacting via multiple ...
We present density functional theory (DFT) calculations using B3LYP/6-31++G∗∗ method to ...
The stability of several base-pairs has been calculated in water medium using self-consistent reacti...
The characterization of hydrogen bonds (H bonds) present in various canonical and noncanonical base ...
The condensed Fukui functions fk of maleimide (1H-pyrrole-2,5-dione) have been calculated using a nu...
Condensed Fukui functions (FF) and philicity provide vital information about functionally reactive s...
In calculations performed with DFT there is a tendency of the purine cation to be delocalized over s...
We calculated solvent accessibility of DNA backbone hydrogen sites, H1\u27-H5\u27 by using molecular...
The solvation of various DNA bases in water, ethanol and chloroform has been explored using the modi...
The density functional theory (DFT) and molecular mechanics (MM) are used to study biochemical react...
Different procedures to obtain atom condensed Fukui functions are described. It is shown how the res...
Inner-shell electronic structures, properties and ionization spectra of DNA/RNA bases are studied wi...
Multi-scale quantum-mechanical/molecular-mechanical (QM/MM) and large-scale QM simulation provide va...
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