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A critical investigation of the Tanford-Kirkwood scheme by means of Monte Carlo simulations
(Cold Spring Harbor Lab Press, 2001-07-01)
Monte Carlo simulations are used to assess the adequacy of the Tanford-Kirkwood prescription for electrostatic interactions in macromolecules. Within a continuum dielectric framework, the approach accurately describes salt ...
Influence of protein-pectin electrostatic interaction on the foam stability mechanism
(Elsevier Sci LtdOxfordInglaterra, 2014)
Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States
(American Chemical Society, 2013)
A system in a spatially degenerate ground state
responds in a qualitatively different way to positive and
negative point charges. This means that the molecular
electrostatic potential is ill-defined for degenerate ...
Physical Interactions Driving the Activation/Inhibition of Calcium/Calmodulin Dependent Protein Kinase II
(Elsevier Science Inc., 2021-06)
CaMKII is a protein kinase whose function is regulated by the binding of the Calcium/Calmodulin complex (Ca2+ /CaM). It is a major player in the Long Term Potentiation process where it acts as a molecular switch, oscillating ...
Ultrasound impact on whey protein concentrate-pectin complexes and in the O/W emulsions with low oil soybean content stabilization
(2018-03-01)
Consumers’ preference for products with reduced levels of fat increased in the last years. Proteins and polysaccharides have an important role due to their functional and interaction properties because, when combined in ...
Electrostatic and non-electrostatic contributions to hydrogen bonding and proton transfer in solution phase
(American Chemical Society, 1996)
A combined methodology of semiempirical density functional (DFT) and Hartree-Fock (HF) theories is used to analyze the solution-phase proton-transfer (PT) process in the H2O⋯HX (X = F, Cl, and OH) model systems. Gas-phase ...
Critical adsorption of polyelectrolytes onto planar and convex highly charged surfaces: the nonlinear Poisson-Boltzmann approach
(Iop Publishing Ltd, 2016-08-18)
We study the adsorption-desorption transition of polyelectrolyte chains onto planar, cylindrical and spherical surfaces with arbitrarily high surface charge densities by massive Monte Carlo computer simulations. We examine ...