We present a combination of semiempirical quantum-mechanical (SQM) calculations in the conductor-like screening model with the MM/GBSA (molecular-mechanics with generalized Born and surface-area solvation) method for ligand-binding affinity calculations. We test three SQM Hamiltonians, AM1, RM1, and PM6, as well as hydrogen-bond corrections and two different dispersion corrections. As test case...

Number of breakdowns experienced by a machinery is a highly under-dispersed count random variable and its value can be attributed to the factors related to the mechanical input and output of that machinery. Analyzing such under-dispersed count observations as a function of the explanatory factors has been a challenging problem. In this paper, we aim at estimating the effects of various factors ...

We study noise-induced perturbations of dispersion-managed solitons. We do so by first developing soliton perturbation theory for the dispersion-managed nonlinear Schrödinger DMNLS equation, which governs the long-term behavior of optical fiber transmission systems and certain kinds of femtosecond lasers. We show that the eigenmodes and generalized eigenmodes of the linearized DMNLS equation ar...

We considered the nonlinear dynamics of Bragg polaritons in a specially designed stratified semiconductor structure with embedded quantum wells, which possesses a convex dispersion. The model for the ensemble of single periodically arranged quantum wells coupled with the Bragg photon fields has been developed. In particular, the generalized GrossPitaevskii equation with the non-parabolic disper...

We summarize a series of experimental results made with the newly developed high resolution X-ray scattering (IXS) instrument on two pure lipid bilayers, including dimyristoylphosphatidylcholine (DMPC) and dilauroylphosphatidylcholine (DLPC) in both gel and liquid crystal phases, and lipid bilayers containing cholesterol. By analyzing the IXS data based on the generalized three effective eigenm...

A three-dimensional lattice Boltzmann model with thirty two discrete velocity distribution functions for viscoelastic fluid is presented in this work. The model is based upon the generalized lattice Boltzmann equation constructed in moment space. The nonlinear equilibria of the model have a number of coupling constants that are free parameters. The dispersion equation of the model is analyzed u...

Phase inversion in liquid-liquid dispersions corresponds to the transitional boundary between Oil-in-Aqueous dispersion and Aqueous-in-Oil dispersion. A theoretical model based on simple assumptions was proposed to predict phase inversion point, ambivalence region and the hysteresis effect of inversion. Experimental data from the literature were used to validate the model and results were c...