Subject molecular electrostatic

Binding affinity data of thiazoles and thiadiazoles at the hA3 AR have been subjected to QSAR analysis (Bhattacharya et al. 2005). This study disclosed the importance of molecular electrostatic potential surface (Wang-Ford charges) in correspondence of atoms C2, C5, C7, X8 and S9 (Fig. 7.6), the last two playing the most important roles. Furthermore, the A3 binding affinity increases with decrease of lipophilicity of the compounds and in the presence of short alkyl chains (Me or Et) at the R position. 

We indicated in Sect. 4 three main themes of methodological interest in the examination of the molecular electrostatic potential, with the remark that there is a larger number of subjects of chemical and physical interest for which the use of MEP values may be quite important. In Sects. 5 and 6 we have developed the analysis of only one of these themes. The space is not sufficient to treat, with the necessary detail, the other two themes nor, of course, the more specialistic subjects indicated in Sect. 4. The use of the molecular electrostatic potential, and of other related... 

The effect of phospholipid monolayers on the rate of charge transfer has been the subject of several experimental studies, but still there is a need for additional experimental evidence. For large molecular areas, the effect on the rate of ion transfer seems to be negligible [5]. An increasing surface concentration of lipids leads to liquid expanded states where the electrostatic effects are noticeable. An enhanced rate of ion transfer across monolayers of pure phospholipids has then been observed both for the cases of tracer [11,12] and supporting electrolyte ion transfer [13,17]. Finally, the blocking effect is dominant in liquid condensed monolayers [15]. 

To refine this model qualitatively, the binding of several of these compounds was subjected to a CoMFA (Comparative Molecular Field Analysis) [39], This program examines electrostatic and steric parameters... 

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