Species-specific relative AHR1 binding affinities of 2,3,4,7,8-pentachlorodibenzofuran explain avian species differences in its relative potency

Species-specific Relative Ahr1 Binding Affinities of 2,3,4,7,8- 1 Pentachlorodibenzofuran Explain Avian Species Differences in Its

Relative Binding Affinities of Monolignols to Horseradish Peroxidase.

Monolignol binding to the peroxidase active site is the first step in lignin polymerization in plant cell walls. Using molecular dynamics, docking, and free energy perturbation calculations, we investigate the binding of monolignols to horseradish peroxidase C. Our results suggest that p-coumaryl alcohol has the strongest binding affinity followed by sinapyl and coniferyl alcohol. Stacking inte...

Relative binding affinities of monovalent cations for double-stranded DNA.

The competition between sodium and various other monovalent cations that bind to helical DNA in aqueous solution has been studied by (23)Na NMR. Variations in the sodium linewidth with the concentration of the other ion have been analyzed with an equation that describes the competitive binding in terms of two parameters: r, the total extent of counterion binding, and D, a measure of the binding...

Relative binding affinities of alkali metal cations to

The binding affinity and selectivity of a new ionophore, [1(8)]starand (1), toward alkali metal cations in methanol were examined through NMR titration experiments and free energy perturbation (FEP) and molecular dynamics simulations. The preference was determined to be K(+) > Rb(+) > Cs(+) > Na(+) >> Li(+) in both FEP simulations and NMR experiments. The FEP simulation results were able to pre...

Statistical mechanics of relative species abundance

Statistical mechanics of relative species abundance (RSA) patterns in biological networks is presented. The theory is based on multispecies replicator dynamics equivalent to the LotkaVolterra equation, with diverse interspecies interactions. Various RSA patterns observed in nature are derived from a single parameter related to productivity or maturity of a community. The abundance distribution ...