One of the broadest definitions of allostery is in terms of long-range couplings between remote sites within a molecular system (1–4). Allosteric couplings are critical to understand the molecular basis of physiological regulatory mechanisms as well as of pathological deregulation (1–4). Allostery is also opening new opportunities in drug design and diagnostics (1–5). Hence, there is considerab...

Size effects during phase transformations change the composition of coexisting phases in ternary mixtures. The consequence is a distribution coefficients components, which interest for microextraction. concentration dependence degree extraction separable mixtures (aniline-methylcyclopentane-hexane and water-phenol-toluene) submicron drops was simulated by methods equilibrium chemical thermodyna...

MNDO semi-empirical SCF MO calculations are used to study the pyramidal nitrogen atom inversion and configurational equilibria in the title compounds.

The solute-solvent interactions of L-glutamic acid and L-methionine have been studied in 0–60% V/V 1,2-propanediolwater media using the pH-metric method. The protonation constants have been calculated with the computer program MINIQUAD75. Selection of the best fit chemical model of the acid-base equilibria is based on standard deviation in protonation constants and residual analysis using cryst...

In two earlier papers, means were provided to decide the capacity of complex chemical reaction networks, taken with mass-action kinetics, to admit multiple equilibria in the context of the isothermal homogeneous continuous flow stirred tank reactor (CFSTR). In such a reactor, all species are deemed to be in the outflow, a fact which has an important bearing on the nature of the governing equati...

Mathematical models of biochemical reaction networks are usually high dimensional, nonlinear, and have many unknown parameters, such as reaction rate constants, or unspecified types of chemical kinetics (such as mass-action, Michaelis-Menten, or Hill kinetics). On the other hand, important properties of these dynamical systems are often determined by the network structure, and do not depend on ...

This paper gives sufficient conditions for persistence of deterministic population processes. It has been conjectured that any population process whose network graph is weakly reversible (has strongly connected components) is persistent. We prove this conjecture for a class of systems. An important application of this work pertains to chemical reaction systems that are “complex-balancing.” For ...

In a recent paper it was shown that, for chemical reaction networks possessing a subtle structural property called concordance, dynamical behavior of a very circumscribed (and largely stable) kind is enforced, so long as the kinetics lies within the very broad and natural weakly monotonic class. In particular, multiple equilibria are precluded, as are degenerate positive equilibria. Moreover, u...

The chemical reactivity of hydride complexes can be predicted using bond strengths for homolytic and heterolytic cleavage of bonds to hydrogen. To determine these bond strengths, thermodynamic constants describing the stability of H(+), H˙, H(-), and H2 are essential and need to be used uniformly to enable the prediction of reactivity and equilibria. Due to discrepancies in the literature for t...