a robust linear quantitative structure-property relationship (qspr) model has been constructed to model and predict the refractivity indices of 101 organic compounds as common halo-derivatives of normal paraffin by application of the structural descriptors combined with multiple linear regression (mlr) method. in the main part of this study, theoretical molecular descriptors were adopted from t...

In this paper we are concerned with the moderate deviation principle for the normalized partial sums process Wn, considered as an element of D([0, 1]) (functions on [0, 1] with left-hand limits and continuous from the right), equipped with the Skorohod topology (see Section 14 in Billingsley (1968) for the description of the topology on D([0, 1])). More exactly, we say that the family of random...

Let E be an elliptic curve over Q. We assume that E has good supersingular reduction at a prime p, and for simplicity, assume p is odd and ap = p+ 1− #E(Fp) is zero. Then, as the second author showed, the p-adic L-function Lp,α(E) of E corresponding to α = ±√−p (by Amice-Vélu and Vishik) can be written as Lp,α(E) = f log+p +g logp α by using two Iwasawa functions f and g ∈ Zp[[Gal(Q∞/Q)]] ([20]...

Designing high performance communication software requires an in-depth understanding of the role of the components of the underlying machine/network architecture and their reciprocal interactions. The task is complicated by the continuing technological advances in the machine architectures. In this paper we analyze the performance of the Fast Messages (FM) high performance messaging layer on th...

A novel method for fast and accurate evaluation of the generalized Born radii in macromolecular solvation electrostatics calculations is proposed, based on the solvent accessibility of the first two solvation layers around an atom. The reverse generalized Born radii calculated by the method have correlation coefficient of 98.7% and RMSD of 0.031 A(-1) with the values obtained using a precise bu...

A new addition method is described in this study for calculating the partition coefficients of peptides. LogP and logD values of peptides are calculated by summing the contributions of the component amino acids. The final models are derived from a multivariate linear regression analysis of 219 peptides with known experimental data. The standard errors in a leave-one-out cross-validation are 0.2...

in this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. the dftb3ly...

the 13c chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. the observed chemical shifts were related to numerically encoded structural parametes called descriptors. two new electronic descriptors were added to the previous descriptors. ploting of experimental versus calculated ...

– For the system of d-dim stochastic differential equations, dXε(t)= b(X(t))dt + εσ(X(t))dW(t), t ∈ [0,1], Xε(0)= x0 ∈Rd, where b(x) and σ(x) are smooth except possibly along the hyperplane {(x1, . . . , xd);x1 = 0}, we shall demonstrate that the natural setup of its large deviation principle is to consider the probability ε2 logP(‖Xε − φ‖< δ, ‖uε − ψ‖ < δ, ‖ ε − η‖< δ)∼−I (φ,ψ,η) of the triple...

This study demonstrates that ΔlogP(oct-tol) (difference between logP(octanol) and logP(toluene)) describes compounds propensity to form intramolecular hydrogen bonds (IMHB) and may be considered a privileged molecular descriptor for use in drug discovery and for prediction of IMHB in drug candidates. We identified experimental protocols for acquiring reliable ΔlogP(oct-tol) values on a set of c...