Statistical computation of Boltzmann entropy and estimation of the optimal probability density function from statistical sample

In this work, we investigate the statistical computation of the Boltzmann entropy of statistical samples. For this purpose, we use both histogram and kernel function to estimate the probability density function of statistical samples. We find that, due to coarse-graining, the entropy is a monotonic increasing function of the bin width for histogram or bandwidth for kernel estimation, which seems to be difficult to select an optimal bin width/bandwidth for computing the entropy. Fortunately, we notice that there exists a minimum of the first derivative of entropy for both histogram and kernel estimation, and this minimum point of the first derivative asymptotically points to the optimal bin width or bandwidth. We have verified these findings by large amounts of numerical experiments. Hence, we suggest that the minimum of the first derivative of entropy be used as a selector for the optimal bin width or bandwidth of density estimation. Moreover, the optimal bandwidth selected by the minimum of the first derivative of entropy is purely data-based, independent of the unknown underlying probability density distribution, which is obviously superior to the existing estimators. Our results are not restricted to one-dimensional, but can also be extended to multivariate cases. It should be emphasized, however, that we do not provide a robust mathematical proof of these findings, and we leave these issues with those who are interested in them.Comment: 8 pages, 6 figures, MNRAS, in the pres

Kinetic behavior of the general modifier mechanism of Botts and Morales with non-equilibrium binding

In this paper, we perform a complete analysis of the kinetic behavior of the general modifier mechanism of Botts and Morales in both equilibrium steady states and non-equilibrium steady states (NESS). Enlightened by the non-equilibrium theory of Markov chains, we introduce the net flux into discussion and acquire an expression of product rate in NESS, which has clear biophysical significance. Up till now, it is a general belief that being an activator or an inhibitor is an intrinsic property of the modifier. However, we reveal that this traditional point of view is based on the equilibrium assumption. A modifier may no longer be an overall activator or inhibitor when the reaction system is not in equilibrium. Based on the regulation of enzyme activity by the modifier concentration, we classify the kinetic behavior of the modifier into three categories, which are named hyperbolic behavior, bell-shaped behavior, and switching behavior, respectively. We show that the switching phenomenon, in which a modifier may convert between an activator and an inhibitor when the modifier concentration varies, occurs only in NESS. Effects of drugs on the Pgp ATPase activity, where drugs may convert from activators to inhibitors with the increase of the drug concentration, are taken as a typical example to demonstrate the occurrence of the switching phenomenon.Comment: 19 pages, 10 figure

The disappearance of a narrow Mg II absorption system in quasar SDSS J165501.31+260517.4

In this letter, we present for the first time, the discovery of the disappearance of a narrow Mg II $\lambda\lambda2796,2803$ absorption system from the spectra of quasar SDSS J165501.31+260517.4 ($z_{\rm e}=1.8671$). This absorber is located at $z_{\rm abs} =1.7877$, and has a velocity offset of $8,423\rm ~km~s^{-1}$ with respect to the quasar. According to the velocity offset and the line variability, this narrow Mg II $\lambda\lambda2796,2803$ absorption system is likely intrinsic to the quasar. Since the corresponding UV continuum emission and the absorption lines of another narrow Mg II $\lambda\lambda2796,2803$ absorption system at $z_{\rm abs}=1.8656$ are very stable, we think that the disappearance of the absorption system is unlikely to be caused by the change in ionization of absorption gas. Instead, it likely arises from the motion of the absorption gas across the line of sight