BCP space

Article Abstract:

A new similarity measure operating in an abstract space spanned by properties evaluated at bond critical points defined by the theory of Atoms in Molecules was studied. Molecules were represented compactly and reliably, extracting the relevant information from their ab initio wave function. The Hammett equation for para and meta substituted benzoic acids adequately illustrate the practical use of this method. The promising results have led to a research program that will systematically address further issues related to the study.

Quantum chemistry, Benzoic acid

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Simulation of water in a small pore: effect of electric field and density II: immobilized molecules

Article Abstract:

Numerous theoretical and experimental experiments have been conducted to probe water in pores. A Monte Carlo simulation was conducted of water in a small pore to investigate the motions of individual molecules. The experiment would add to results of studies on water in pores, particularly pores in proteins and, especially, ion channels. Among other results, it was found that immobilized molecules are hardly reliant on density despite the fact that average energies and intermolecular distances exhibit appreciable dependence.

Electric properties, Water, Ion channels, Molecular association

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