The influence of conformational changes on the molecular electrostatic potential and the steric accessibility of the double stranded polynucleotide poly (dA-dT). poly (dA-dT) are investigated by calculating these properties for three different conformations : B-DNA, D-DNA and alternating-B DNA.

Protein folding, binding, catalytic activity and molecular recognition all involve molecular movements, with varying extents. The molecular movements are brought upon via flexible regions. Stemming from sequence, a fine tuning of electrostatic and hydrophobic properties of the protein fold determine flexible and rigid regions. Studies show flexible regions usually lack electrostatic interaction...

Electrostatic interactions between ions in an ionic channel and the charge fluctuations in the channel mouth are considered. It is shown that the charge fluctuations can be enhanced in channels of low dielectric constant, resulting in strong modulation of the potential barrier at the selectivity site. It is conjectured that similar effects can alter transition probabilities in other molecular d...

Electrostatic interaction between ions in an ionic channel and the charge fluctuations in the channel mouth are considered. It is shown that the charge fluctuations can be enhanced in the channels with low dielectric constant and result in strong modulation of the potential barrier at the selectivity site. The effect of charge fluctuational on transition probabilities in other molecular dynamic...

Background: Electrostatic interactions are one of the forces guiding binding molecules to proteins. The assessment this interaction through computational approaches makes it possible evaluate energy protein-drug complexes. Objective: Our purpose here is review some methods used calculate electrostatic complexes and explore capacity these for generation new tools drug discovery using abstraction...

BACKGROUND A total of 12 phenylpropanoid amides were subjected to quantitative structure-activity relationship (QSAR) analysis, based on their cytotoxicity, tumor selectivity and anti-HIV activity, in order to investigate on their biological activities. MATERIALS AND METHODS Cytotoxicity against four human oral squamous cell carcinoma (OSCC) cell lines and three human oral normal cells was de...

     The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...