Comparison of selectively polarizable force fields for ion-water-peptide interactions: ion translocation in a gramicidin-like channel

Article Abstract:

How water and helix polarization alter structure in the single-file regime of the head-to-head beta(super 6.3) helix has been studied. The impact of polarization on the internal energy barriers have also been investigated. Results indicate that water polarization results in an increase in channel water dipoles and leads to a strengthening of ion-water bonds. Polarizing backbone groups increase ion-water and water-ion distances, attenuate angular correlation and decrease electrostriction.

Analysis, Ion channels, Chemical bonds, Gramicidins

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Saturation of the optical band gap and properties of five-membered heteroaromatic oligomers

Article Abstract:

Ab inito response theory in the random phase approximation was used to study the saturation behavior of the optical band gap and dynamic polarizabilites of three five-membered heteroaromatic oligomers. The three oligomers are oligothiophene, oligofuran and oligopyrrole. Results showed that the saturation of the polarizabilities is slower than that of the band gaps, particularly when dispersion is considered.

Research, Polymers, Aromatic compounds

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Degenerate four-wave mixing in solution by cubic response theory and the polarizable continuum model

Article Abstract:

The theory and implementation of the solvent contribution to the cubic response function of a molecular solute for the polarizable continuum model in its integral equation formulation which could be used to compute the solvent effect for the degenerate four-wave mixing process for different classes of heteroaromatic chromophores are described.

Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Heterocyclics NEC, Models, Usage, Heterocyclic aromatic compounds, Continuum mechanics, Chemical properties, Integral equations

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