Search results for " Generalized"
showing 7 items of 87 documents
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening.
2015
In drug discovery the reliable prediction of binding free energies is of crucial importance. Methods that combine molecular mechanics force fields with continuum solvent models have become popular because of their high accuracy and relatively good computational efficiency. In this research we studied the performance of molecular mechanics generalized Born surface area (MM-GBSA), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), and solvated interaction energy (SIE) both in their virtual screening efficiency and their ability to predict experimentally determined binding affinities for five different protein targets. The protein-ligand complexes were derived with two different app…
Common functional component modelling
2005
Functional data analysis (FDA) has become a popular technique in applied statistics. In particular, this methodology has received considerable attention in recent studies in empirical finance. In this talk we discuss selected topics of functional principal components analysis that are motivated by financial data.
Evaluating the Efficiency of Different Regression, Decision Tree, and Bayesian Machine Learning Algorithms in Spatial Piping Erosion Susceptibility U…
2020
Piping erosion is one form of water erosion that leads to significant changes in the landscape and environmental degradation. In the present study, we evaluated piping erosion modeling in the Zarandieh watershed of Markazi province in Iran based on random forest (RF), support vector machine (SVM), and Bayesian generalized linear models (Bayesian GLM) machine learning algorithms. For this goal, due to the importance of various geo-environmental and soil properties in the evolution and creation of piping erosion, 18 variables were considered for modeling the piping erosion susceptibility in the Zarandieh watershed. A total of 152 points of piping erosion were recognized in the study area that…
Orbital angular momentum parton distributions in quark models
1999
At the low energy, {\sl hadronic}, scale we calculate Orbital Angular Momentum (OAM) twist-two parton distributions for the relativistic MIT bag model and for non-relativistic quark models. We reach the scale of the data by leading order evolution in perturbative QCD. We confirm that the contribution of quarks and gluons OAM to the nucleon spin grows with $Q^2$, and it can be relevant at the experimental scale, even if it is negligible at the hadronic scale, irrespective of the model used. The sign and shape of the quark OAM distribution at high $Q^2$ may depend strongly on the relative size of the OAM and spin distributions at the hadronic scale. Sizeable quark OAM distributions at the had…
Operators in Rigged Hilbert Spaces, Gel’fand Bases and Generalized Eigenvalues
2022
Given a self-adjoint operator A in a Hilbert space H, we analyze its spectral behavior when it is expressed in terms of generalized eigenvectors. Using the formalism of Gel’fand distribution bases, we explore the conditions for the generalized eigenspaces to be one-dimensional, i.e., for A to have a simple spectrum.
Functional inequalities for generalized inverse trigonometric and hyperbolic functions
2014
Various miscellaneous functional inequalities are deduced for the so-called generalized inverse trigonometric and hyperbolic functions. For instance, functional inequalities for sums, difference and quotient of generalized inverse trigonometric and hyperbolic functions are given, as well as some Gr\"unbaum inequalities with the aid of the classical Bernoulli inequality. Moreover, by means of certain already derived bounds, bilateral bounding inequalities are obtained for the generalized hypergeometric ${}_3F_2$ Clausen function.
A class of multivariate type I generalized logistic distributions
2010
The logistic distribution has found important applications in many different fields and several different forms of generalizations have been proposed in the literature. However it seems, with a few exceptions, that there are not in the literature forms of multivariate generalized logistic distributions. In this paper we focus on the type I generalized logistic distribution and, based on a procedure of multivariate transformation of multivariate exponential distributions, we introduce a class of multivariate type I generalized logistic distributions. We provide some examples of bivariate and multivariate distributions of this class.