Understanding the fine balance between changes of entropy and enthalpy and the competition between a guest and water molecules in molecular binding is crucial in fundamental studies and practical applications. Experiments provide measurements. However, illustrating the binding/unbinding processes gives a complete picture of molecular recognition not directly available from experiments, and comp...

in this paper, we derive rst some results on the shannon entropyin order statistics and their concomitants arising from a sequence of f(xi; yi): i = 1; 2; :::g independent and identically distributed (iid) random variablesfrom the bivariate normal distribution and extend our results to a collectionc(x; y ) = f(xr1:n; y[r1:n]); (xr2:n; y[r2:n]); :::; (xrk:n; y[rk:n])g of order sta-tistics and t...

The Kolmogorov-Sinai entropy is a far reaching dynamical generalization of Shannon entropy of information systems. This entropy works perfectly for probability measure preserving (p.m.p.) transformations. However, it is not useful when there is no finite invariant measure. There are certain successful extensions of the notion of entropy to infinite measure spaces, or transformations with ...

For biomolecules in solution, changes in configurational entropy are thought to contribute substantially to the free energies of processes like binding and conformational change. In principle, the configurational entropy can be strongly affected by pairwise and higher-order correlations among conformational degrees of freedom. However, the literature offers mixed perspectives regarding the cont...

The mechanisms by which a promiscuous protein can strongly interact with several different proteins using the same binding interface are not completely understood. An example is protein kinase A (PKA), which uses a single face on its docking/dimerization domain to interact with multiple A-kinase anchoring proteins (AKAP) that localize it to different parts of the cell. In the current study, the...

the polarimetric entropy and the alpha angle are two important parameters for analyzing polarimetric synthetic aperture radar data. they demonstrate the degree of randomness in the polarization of the received signal and scattering mechanism of scatterers respectively. recently, there has been an increasing interest in compact polarimetry due to its advantages in comparison with full polarimetr...

congestive heart failure (chf) remains to be one of the major cardiovascular disorders in the world. due to the prevalence of chf related issues, it is prudent to seek out new prognostic predictors that would facilitate the prevention, monitoring, and treatment of the disease on a daily basis. a detection approach using entropy measures extracted from surface electrocardiograms (ecgs) and class...

Protein–protein binding enables orderly biological self-organization and is therefore considered a miracle of nature. Protein‒protein driven by electrostatic forces, hydrogen bonding, van der Waals force, hydrophobic interactions. Among these physical only interactions can be long-range intermolecular attractions between proteins due to the shielding surrounding water molecules. Low-entropy hyd...

Here we present a novel, end-point method using the dead-end-elimination and A* algorithms to efficiently and accurately calculate the change in free energy, enthalpy, and configurational entropy of binding for ligand-receptor association reactions. We apply the new approach to the binding of a series of human immunodeficiency virus (HIV-1) protease inhibitors to examine the effect ensemble rer...