Search results for "Quadrat"
showing 10 items of 344 documents
QSAR models for tyrosinase inhibitory activity description applying modern statistical classification techniques: A comparative study
2010
Abstract Cluster analysis (CA), Linear and Quadratic Discriminant Analysis (L(Q)DA), Binary Logistic Regression (BLR) and Classification Tree (CT) are applied on two datasets for description of tyrosinase inhibitory activity from molecular structures. The first set included 701 tyrosinase inhibitors (TI) that are used for performance of inhibitory and non-inhibitory activity and the second one is for potency estimation of active compounds. 2D TOMOCOMD-CARDD atom-based quadratic indices are computed as molecular descriptors. CA is used to “rational” design of training (TS) and prediction set (PS) but it shows of not being adequate as classification technique. On the first data, the overall a…
Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity.
2005
The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the classification and design of antimicrobial agents using computer-aided molecular design. For this propose, atom, atom-type, and total quadratic indices have been generalized to codify chemical structure information. In this sense, stochastic quadratic indices have been introduced for the description of the molecular structure. These stochastic fingerprints are based on a simple model for the intramolecular movement of all valence-bond electrons. In this work, a complete data set containing 1006 antimicrobial agents is collected and presented. Two structure-based antibacterial activity classificat…
Applications of Bond-Based 3D-Chiral Quadratic Indices in QSAR Studies Related to Central Chirality Codification
2009
The concept of bond-based quadratic indices is generalized to codify chemical structure information for chiral drugs, making use of a trigonometric 3D-chirality correction factor. In order to evaluate the effectiveness of this novel approach in drug design, we have modeled several well-known data sets. In particularly, Cramer's steroid data set has become a benchmark for the assessment of novel QSAR methods. This data set has been used by several researchers using 3D-QSAR approaches. Therefore, it is selected by us for the shake of comparability. In addition, to evaluate the effectiveness of this novel approach in drug design, we model the angiotensin-converting enzyme inhibitory activity o…
Matrix Computations for the Dynamics of Fermionic Systems
2013
In a series of recent papers we have shown how the dynamical behavior of certain classical systems can be analyzed using operators evolving according to Heisenberg-like equations of motions. In particular, we have shown that raising and lowering operators play a relevant role in this analysis. The technical problem of our approach stands in the difficulty of solving the equations of motion, which are, first of all, {\em operator-valued} and, secondly, quite often nonlinear. In this paper we construct a general procedure which significantly simplifies the treatment for those systems which can be described in terms of fermionic operators. The proposed procedure allows to get an analytic solut…
S3 symmetry and the quark mixing matrix
2016
We impose an $S_3$ symmetry on the quark fields under which two of three quarks transform like a doublet and the remaining one as singlet, and use a scalar sector with the same structure of $SU(2)$ doublets. After gauge symmetry breaking, a $\mathbb{Z}_2$ subgroup of the $S_3$ remains unbroken. We show that this unbroken subgroup can explain the approximate block structure of the CKM matrix. By allowing soft breaking of the $S_3$ symmetry in the scalar sector, we show that one can generate the small elements, of quadratic or higher order in the Wolfenstein parametrization of the CKM matrix. We also predict the existence of exotic new scalars, with unconventional decay properties, which can …
Parametric self-trapping in the presence of randomized quasi phase matching
2010
We report on experimental evidence of parametric spatial solitons in a quadratic crystal with randomized periodic ferroelectric poling. Two-color self-focusing via quadratic cascading overcomes the diffractive nature of both fundamental and frequency-doubled beams.
Fuzzy Mathematical Programming for Portfolio Management
2000
The classical portfolio selection problem was formulated by Markowitz in the 1950s as a quadratic programming problem in which the risk variance is minimized. Since then, many other models have been considered and their associated mathematical programming formulations can be viewed as dynamic, stochastic or static decision problems. In our opinion, the model formulation depends essentially on two factors: the data nature and the treatment given to the risk and return goals. In this communication, we consider several approaches to deal with the data uncertainty for different classical formulations of the portfolio problem. We make use of duality theory and fuzzy programming techniques to ana…
Fields of values of odd-degree irreducible characters
2019
Abstract In this paper we clarify the quadratic irrationalities that can be admitted by an odd-degree complex irreducible character χ of an arbitrary finite group. Write Q ( χ ) to denote the field generated over the rational numbers by the values of χ, and let d > 1 be a square-free integer. We prove that if Q ( χ ) = Q ( d ) then d ≡ 1 (mod 4) and if Q ( χ ) = Q ( − d ) , then d ≡ 3 (mod 4). This follows from the main result of this paper: either i ∈ Q ( χ ) or Q ( χ ) ⊆ Q ( exp ( 2 π i / m ) ) for some odd integer m ≥ 1 .
Species richness-standing crop relationship in stream bryophyte communities: patterns across multiple scales
2001
Summary 1 We tested for a unimodal (‘hump-backed’) relationship between species richness and standing crop at various spatial scales in stream bryophyte communities. Bryophyte species and their biomasses were determined from 20 to 25 quadrats in eight river and six stream sites in northern Finland. 2 Regression analyses revealed a quadratic relationship between richness and biomass in only two of the river sites and a positive correlation in one other. A quadratic relationship was detected in three stream sites and richness increased linearly with biomass in another. 3 We also tested for the hump-shaped pattern across individual stream boulders, representing an elevational gradient from con…
Are compliance constants ill-defined descriptors for weak interactions?
2013
Just as the potential energy can be written as a quadratic form in internal coordinates, so it can also be expanded in terms of generalized forces. The resulting coefficients are termed compliance constants. In this article, the suitability of compliance constants as non-covalent bond strength descriptors is studied (a) for a series of weakly bound hydrogen halide–rare gas complexes applying a configuration interaction theory, (b) for a double stranded DNA 4-mer using approximate density functional methods and finally (c) for a double stranded DNA 20-mer using empirical force fields. Our results challenge earlier studies, which concluded the inappropriateness of compliance constants as soft…