نتایج جستجو برای: explicit and implicit solvation models
تعداد نتایج: 16933240 فیلتر نتایج به سال:
Central in a variational implicit-solvent description of biomolecular solvation is an effective free-energy functional of the solute atomic positions and the solute-solvent interface (i.e., the dielectric boundary). The free-energy functional couples together the solute molecular mechanical interaction energy, the solute-solvent interfacial energy, the solute-solvent van der Waals interaction e...
In this study, based on Density Functional Theory (DFT), the effect of solution on the g-tensor, hyperfine coupling constant of atoms and finally the EPR spectrum of alanine free radicals induced by ionizing radiation such as electron and gamma was investigated using implicit models such as COSMO, and explicit models such as introducing hydrogen bonds to the cluster structures. The obtained res...
The continuum model of dipolar solvation dynamics is reviewed. The effects of non-spherical molecular shapes, of non-Debye dielectric relaxation of the polar solvent and of dielectric inhomogeneity of the solvent around the solute dipole are investigated. Several new theoretical results are presented. It is found that our generalized continuum model, which takes into account the dielectric inho...
attempts have been made to study the thermodynamic behavior of 1,3 butadiene purification columns with the aim of retrofitting those columns to more energy efficient separation schemes. 1,3 butadiene is purified in two columns in series through being separated from methyl acetylene and 1,2 butadiene in the first and second column respectively. comparisons have been made among different therm...
An explicit method is described for reconstruction of the complex refractive index by the method of contrast transfer function
In most algorithms involving elliptic and hyperelliptic curves, the costliest part consists in computing multiples of ideal classes. This paper investigates how to compute faster doubling over fields of characteristic two. We derive explicit doubling formulae making strong use of the defining equation of the curve. We analyze how many field operations are needed depending on the curve making cl...
This paper focuses on the problem of multiplicative noise removal. We draw our inspiration from the modeling of speckle noise. By using a MAP estimator, we can derive a functional whose minimizer corresponds to the denoised image we want to recover. Although the functional is not convex, we prove the existence of a minimizer and we show the capability of our model on some numerical examples. We...
This paper studies three deregistration strategies (explicit, implicit, and timeout (TO) deregistration) for personal communication service (PCS) networks to determine the network conditions under which each strategy gives the best performance. Two performance measures are considered: 1) the probability that a portable cannot register (and receive service) and 2) the number of deregistration me...
The aim of the present article is to exhibit a method to embed the fourth power moment of the Riemann zeta-function Z 2 (g) = ∞ −∞ ζ 1 2 + it 4 g(t)dt into the structure of L 2 (Γ \G), with Γ = PSL 2 (Z) and G = PSL 2 (R). It is shown that there exists a Γ-automorphic function on G, whose value at the unit element is closely related to Z 2 (g), and whose spectral decomposition in L 2 (Γ \G) giv...
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