Browsing 2008 by Author "Vijayalakshmi, K P"

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Role of structural water molecule in HIV protease-inhibitor complexes: A QM/MM study

Suresh, C H; Mary Vargheese, A; Vijayalakshmi, K P; Neeta Mohan; Koga, N (Wiley, 2008)

Structural water molecule 301 found at the interface of HIV protease-inhibitor complexes function as a hydrogen bond (H-bond) donor to carbonyl groups of the inhibitor as well as H-bond acceptor to amide/amine groups of ...
Theoretical studies on the carcinogenic activity of diol epoxide derivatives of PAH: proton affinity and aromaticity as decisive descriptors

Vijayalakshmi, K P; Suresh, C H (Royal Society of Chemistry, 2008)

A comparative study between bay-region and nonbay-region diol epoxide (DE) derivatives of seventeen carcinogenic polycyclic aromatic hydrocarbons (PAHs) was carried out using the B3LYP/6-31G(d, p) level of density functional ...
Theoretical studies on the carcinogenicity of polycyclic aromatic hydrocarbons

Vijayalakshmi, K P; Suresh, C H (Wiley, 2008)

The distinct molecular regions of a set of 28 polycyclic aromatic hydrocarbons (PAHs) showing varying degrees of carcinogenic activity (CA) have been analyzed on the basis of their calculated molecular electrostatic potential ...
Use of molecular electrostatic potential for quantitative assessment of inductive effect

Suresh, C H; Alexander, P; Vijayalakshmi, K P; Sajith, P K; Gadre, S R (Royal Society of Chemistry, 2008)

Density functional theory computations at the B3LYP/6-31G(d, p) level have been carried out for three types of model compounds, viz. (i) 4-substituted bicyclo[2.2.2] octane carboxylic acids, (ii) anions of 4-substituted ...

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Browsing 2008 by Author "Vijayalakshmi, K P"

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