Accurate methods of computing the affinity of a small molecule with a protein are needed to speed the discovery of new medications and biological probes. This paper reviews physics-based models of binding, beginning with a summary of the changes in potential energy, solvation energy, and configurational entropy that influence affinity, and a theoretical overview to frame the discussion of speci...

in this paper we introduce the concept of entropy operator for continuous systems of finite topological entropy. it is shown that it generates the kolmogorov entropy as a special case. if $phi$ is invertible then the entropy operator is bounded with the topological entropy of $phi$ as its norm.

We derive transport-entropy inequalities for mixed binomial point processes, and Poisson processes. show that when the finite intensity measure satisfies a Talagrand transport inequality, law of process also type inequality. (with arbitrary ?-finite measure) always universal inequality à la Marton. explore consequences these in terms concentration modified logarithmic Sobolev inequalities. In p...

We discuss structure-preserving numerical discretizations for repulsive and attractive Euler-Poisson equations that find applications in fluid-plasma self-gravitation modeling. The scheme is fully discrete structure preserving the sense it maintains a energy law, as well hyperbolic invariant domain properties, such positivity of density minimum principle specific entropy. A detailed discussion ...

The relaxation-time limit from the Quantum-Navier-Stokes-Poisson system to quantum drift-diffusion equation is performed in framework of finite energy weak solutions. No assumptions on limiting solution are made. proof exploits suitably scaled a priori bounds inferred by and BD entropy estimates. Moreover, it shown how those estimates Fisher free associated diffusive evolution recovered limit. ...

The Liu estimator has consistently been demonstrated to be an attractive shrinkage method for reducing the effects of multicollinearity. The Poisson regression model is a well-known model in applications when the response variable consists of count data. However, it is known that multicollinearity negatively affects the variance of the maximum likelihood estimator (MLE) of the Poisson regressio...

In the formulation of hydrodynamic subband models for charge carriers in semiconductors in presence of confinement effects in one or two directions, a crucial problem, in order to apply the maximum entropy principle (MEP), is an appropriate assumption on the entropy for a 2D or 1D electron gas which combines a semiclassical description in the transport direction and quantum effects in the trans...