Search results for "CORRELATION"
showing 10 items of 2282 documents
Protein linear indices of the ‘macromolecular pseudograph α-carbon atom adjacency matrix’ in bioinformatics. Part 1: Prediction of protein stability …
2005
Abstract A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A protein’s total (whole protein) and local (one or more amino acid) linear indices are a new set of bio-macromolecular descriptors of relevance to protein QSAR/QSPR studies. These amino-acid level biochemical descriptors are based on the calculation of linear maps on R n [ f k ( x m i ) : R n → R n ] in canonical basis. These bio-macromolecular indices are calculated from the kth power of the macromolecular pseudograph α-carbon atom adjacency matrix. Total linear indices are linear functional on R n . That is, the kth total linear indices are linear maps from R n to the scalar R [ f k …
Prediction of ionic liquid's heat capacity by means of their in silico principal properties
2016
The in silico principal properties (PPs) of ionic liquids (ILs), derived by means of the VolSurf+ approach, were used to develop a Partial Least Squares (PLS) model able to find a quantitative correlation among IL descriptors (accounting for both cationic and anionic structural features) and heat capacity values, providing affordable predictions validated by experimental Cp measurements for an external set of ILs. In silico predictions allowed the selection of a limited number of structurally different ILs with similar Cp values, providing the possibility to select an optimal IL according to efficiency, as well as to environmental and economic sustainability. The present general procedure, …
Classification of Congeneric and QSAR of Homologous Antileukemic S–Alkylcysteine Ketones
2021
Based on a set of six vector properties, the partial correlation diagram is calculated for a set of 28 S-alkylcysteine diazomethyl- and chloromethyl-ketone derivatives. Those with the greatest antileukemic activity in the same class correspond to high partial correlations. A periodic classification is performed based on information entropy. The first four characteristics denote the group, and the last two indicate the period. Compounds in the same period and, especially, group present similar properties. The most active substances are situated at the bottom right. Nine classes are distinguished. The principal component analysis of the homologous compounds shows five subclasses included in t…
Atom-Based 2D Quadratic Indices in Drug Discovery of Novel Tyrosinase Inhibitors: Results ofIn Silico Studies Supported by Experimental Results
2007
Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TOMOCOMD-CARDD (acronym of TOpological MOlecular COMputer Design-Computer Aided “Rational” Drug Design) descriptors, molecular quadratic indices, and Linear Discriminant Analysis (LDA) as pattern recognition method. In this way, a database of 246 organic chemicals, reported as tyrosinase inhibitors having great structural variability, was analyzed and presented as a helpful tool, not only for theoretical chemists but also for other researchers in this area. In total, 12 LDA-based QSAR models were obtained, the first six with the non-stochastic total and local quadratic indices and the six rema…
Protecting quantum resources via frequency modulation of qubits in leaky cavities
2018
Finding strategies to preserve quantum resources in open systems is nowadays a main requirement for reliable quantum-enhanced technologies. We address this issue by considering structured cavities embedding qubits driven by a control technique known as frequency modulation. We first study a single qubit in a lossy cavity to determine optimal modulation parameters and qubit-cavity coupling regime allowing a gain of four orders of magnitude concerning coherence lifetimes. We relate this behavior to the inhibition of the qubit effective decay rate rather than to stronger memory effects (non-Markovianity) of the system. We then exploit these findings in a system of noninteracting qubits embedde…
Quantum correlations beyond entanglement in a classical-channel model of gravity
2022
A direct quantization of the Newtonian interaction between two masses is known to establish entanglement, which if detected would witness the quantum nature of the gravitational field. Gravitational interaction is yet compatible also with gravitational decoherence models relying on classical channels, hence unable to create entanglement. Here, we show in paradigmatic cases that, despite the absence of entanglement, a classical-channel model of gravity can still establish quantum correlations in the form of quantum discord between two masses. This is demonstrated for the Kafri-Taylor-Milburn (KTM) model and a recently proposed dissipative extension of this. In both cases, starting from an un…
Hidden entanglement, system-environment information flow and non-Markovianity
2014
It is known that entanglement dynamics of two noninteracting qubits, locally subjected to classical environments, may exhibit revivals. A simple explanation of this phenomenon may be provided by using the concept of hidden entanglement, which signals the presence of entanglement that may be recovered without the help of nonlocal operations. Here we discuss the link between hidden entanglement and the (non-Markovian) flow of classical information between the system and the environment.
Towards a consistent estimate of the chiral low-energy constants
2006
Guided by the large-N_C limit of QCD, we construct the most general chiral resonance Lagrangian that can generate chiral low-energy constants up to O(p^6). By integrating out the resonance fields, the low-energy constants are parametrized in terms of resonance masses and couplings. Information on those couplings and on the low-energy constants can be extracted by analysing QCD Green functions of currents both for large and small momenta. The chiral resonance theory generates Green functions that interpolate between QCD and chiral perturbation theory. As specific examples we consider the VAP and SPP Green functions.
Violation of quark-hadron duality and spectral chiral moments in QCD
2010
We analyze the spectral moments of the V - A two-point correlation function. Using all known short-distance constraints and the most recent experimental data from tau decays, we determine the lowest spectral moments, trying to assess the uncertainties associated with the so-called violations of quark-hadron duality. We have generated a large number of acceptable spectral functions, satisfying all conditions, and have used them to extract the wanted hadronic parameters through a careful statistical analysis. We obtain accurate values for the chi PT couplings L-10 and C-87, and a realistic determination of the dimension six and eight contributions in the operator product expansion, O-6 = (-5.…
Pinched weights and duality violation in QCD sum rules: A critical analysis
2010
We analyze the so-called pinched weights, that are generally thought to reduce the violation of quarkhadron duality in finite-energy sum rules. After showing how this is not true in general, we explain how to address this question for the left-right correlator and any particular pinched weight, taking advantage of our previous work [1], where the possible high-energy behavior of the left-right spectral function was studied. In particular, we show that the use of pinched weights allows to determine with high accuracy the dimension six and eight contributions in the operator-product expansion, O-6 = (-4.3(-0.7)(+0.9)) x 10(-3) GeV6 and O-8 = (-7.2(-5.3)(+4.2)) x 10(-3) GeV8.