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Wyniki wyszukiwania dla: CONFORMATIONAL ENTROPY
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ENTROPY
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Informational entropy in simulation of one-dimensional random fields
PublikacjaEntropia ciągłego rozkładu prawdopodobieństwa jest zdefiniowana jako funkcja liczby węzłów skalarnego pola losowego. W przykładzie numerycznym przedstawiono propagacje entropii w zagadnieniu reakcji sprężystego wspornika przy losowym obciążeniu.
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Use of NMR and Fluorescence Spectroscopy as well as Theoretical Conformational Analysis in Conformation-activity Studies of Cyclic Enkephalin Analogues
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Kinetic equation of grinding process in mixing of granular material using probability density functions, transient operators and informational entropy
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Solution conformational study of Scyliorhinin I analogues with conformational constraints by two-dimensional NMR and theoretical conformational analysis
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Facts and myths about zero-point thermal noise, and information entropy versus thermal entropy
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Comment on ''Quantum Entropy and Special Relativity''
PublikacjaKomentarz na temat publikacji Peresa, Scudo i Terno.
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Charge Transport in High-Entropy Oxides
PublikacjaThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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What is in a name: Defining “high entropy” oxides
PublikacjaABSTRACT High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from physics, chemistry, and materials science. The diversity of each of these disciplines comes with perspectives and jargon that may be confusing to those outside of the individual fields,...
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Computational techniques for efficient conformational sampling of proteins
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The measurement of conformational stability of proteins adsorbed on siloxanes
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Entropy of Financial Time Series Due to the Shock of War
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Entropy Based Surface Quality Assessment of 3D Prints
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The entropy criterion for the homogenisation process in a multi-ribbon blender
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Entropy analysis of surface EMG for classification of face movements
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The laws of thermodynamics: entropy, free energy, information and complexity
PublikacjaW rozdziale przedstawiono podstawowe Zasady Termodynamiki. Omówiono zagadnienia związane z pojęciem entropii, energii Gibbsa, egzergii oraz systemami złożonymi.
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Two-particle entropy and structural ordering in liquid water
PublikacjaEntropies of simple point charge (SPC) water were calculated over the temperature range 278-363 K using the two-particle correlation function approximation. Then, the total two-particle contribution to the entropy of the system was divided into three parts, which we call translational, configurational, and orientational. The configurational term describes the contribution to entropy, which originates from spatial distribution of...
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Entropy Production Associated with Aggregation into Granules in a Subdiffusive Environment
PublikacjaWe study the entropy production that is associated with the growing or shrinking of a small granule in, for instance, a colloidal suspension or in an aggregating polymer chain. A granule will fluctuate in size when the energy of binding is comparable to k_{B}T, which is the “quantum” of Brownian energy. Especially for polymers, the conformational energy landscape is often rough and has been commonly modeled as being self-similar...
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Bounding conditional entropy of bipartite states with Bell operators
PublikacjaQuantum information theory explores numerous properties that surpass classical paradigms, offering novel applications and benefits. Among these properties, negative conditional von Neumann entropy (CVNE) is particularly significant in entangled quantum systems, serving as an indicator of potential advantages in various information-theoretic tasks, despite its indirect observability. In this paper, we investigate the relationship...
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High-temperature transport properties of entropy-stabilized pyrochlores
PublikacjaIn this report, the high-temperature transport properties of (Dy1−xCax)(Zr0.2Hf0.2Sn0.2Ti0.2Ge0.2)O7 pyrochlore oxides with x = 0, 0.05, and 0.1 are studied in dry and humid air. The phase composition and crystal structure were determined by using x-ray and neutron diffraction. The addition of calcium to the structure caused an increase in the concentration of oxygen vacancies, indicating an ionic charge compensation mechanism....
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Conformational changes of peptidoglycan fragments during their interactions with vancomycin
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An efficient molecular docking using conformational space annealing
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In Vitro Measurement of Conformational Stability of Fibrinogen Adsorbed on Siloxane
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Simulation of the conformational flexibility of the mycodextran under external forces
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Application of Image Entropy Analysis for the Quality Assessment of Stitched Images
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Entropy criterion of random states for granular material in a mixing process
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Computing algebraic transfer entropy and coupling directions via transcripts
PublikacjaMost random processes studied in nonlinear time series analysis take values on sets endowed with a group structure, e.g., the real and rational numbers, and the integers. This fact allows to associate with each pair of group elements a third element, called their transcript, which is defined as the product of the second element in the pair times the first one. The transfer entropy of two such processes is called algebraic transfer...
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Novel Class of Proton Conducting Materials—High Entropy Oxides
PublikacjaHere, for the first time, we present data on proton conductivity of high-entropy, single-phase perovskites. The BaZr0.2Sn0.2Ti0.2Hf0.2Ce0.2O3−δ, BaZr0.2Sn0.2Ti0.2Hf0.2Y0.2O3−δ, BaZr1/7Sn1/7Ti1/7Hf1/7Ce1/7Nb1/7Y1/7O3−δ, and BaZr0.15Sn0.15Ti0.15Hf0.15Ce0.15Nb0.15Y0.10O3−δ single-phase perovskites were synthesized. Before electrical measurements, materials were characterized using X-ray diffraction (XRD), scanning electron microscopy...
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A role of the heat and work uncompensatedtransformations in the balance of entropy and theturbomachinery efficiency
PublikacjaIn the paper we have presented a procedure of estimating a role of the uncompensated transformation of heat and work in ow of viscous and heat conducting uid. The procedure was introduced by Professor Romuald Puzyrewski and is essential in local, in time and space, balance of entropy. Furthermore this unique approach leads to redenition the eciency of uid-ow machinery in three-dimensional modeling using CFD (Computational Fluid...
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Conformation of six fentanyls revisited
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A configurational and conformational study of (−)-Oseltamivir using a multi-chiroptical approach
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Conformational studies of neurohypophyseal hormones analogues with glycoconjugates by NMR spectroscopy
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Mining Informational and Analytical Bulletin
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PROBABILITY IN THE ENGINEERING AND INFORMATIONAL SCIENCES
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The characterization of the residence time distribution in a magnetic mixer by means of the information entropy
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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method
PublikacjaSome molecular dynamics simulations were performed for liquid TIP4P and SPC water at a constant density (1.00 g/cm(3)) and within the temperature range of 5-90 degrees C. By using harmonic approximation, both the entropy of water S-H and the specific heat c(v) were calculated, and the results were compared to literature data. It was found that harmonic approximation overestimates absolute entropy of TIP4P water by 5.6 J/mol K (similar...
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Magnetosonic Excitation of the Entropy Perturbations in a Plasma with Thermal Conduction Depending on Temperature
PublikacjaNonlinear excitation of the entropy perturbations by magnetosonic waves in a uniform and infinite plasma model is considered. The wave vector of slow or fast mode forms an arbitrary angle (0 B B ) with the equilibrium straight magnetic field, and all perturbations are functions of the time and longitudinal coordinate. Thermal conduction is the only factor which destroys isentropicity of wave perturbations and causes the nonlinear...
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INNOVATIVE THERMODYNAMICAL CYCLES BASED ON ENHANCEMENT MASS, MOMENTUM, ENTROPY AND ELECTRICITY TRANSPORT DUE TO SLIP, MOBILITY, TRANSPIRATION, ENTROPY AND ELECTRIC JUMPS AS WELL AS OTHER NANO-FLOWS PHENOMENA
PublikacjaIn our work, a further development of the authors model of thermo-chemical flow of fuel, air, oxygen, steam water, species, ionic and electron currents within nano channels and nano-structures of novel devices is presented. Different transport enhancement models are taken into account -among them the most important are: the velocity slip connected with complex external friction, the Darcy mobility and the Reynolds transpiration....
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Generalization of the elastic network model for the study of large conformational changes in biomolecules
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Generalization of the Elastic Network Model for the Study of Large Conformational Changes in Proteins
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Optimization of Parameters in Macromolecular Potential Energy Functions by Conformational Space Annealing
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Evolution of physics-based methodology for exploring the conformational energy landscape of proteins
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Synthesis and conformational analysis of salivary proline-rich peptide P-B
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Antimicrobial and conformational studies of the active and inactive analogues of the protegrin-1 peptide
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Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublikacjaCelem pracy było znalezienie różnic strukturalnych dwóch wybranych kwasów N-izopropylobenzhydroksamowych, które rzutują na ich zaobserwowaną wcześniej zróżnicowaną reaktywność wobec odczynników elektrofilowych i porównanie ich budowy z budową znanych kwasów N-metylobenzhydroksamowych. Na podstawie analizy rentgenostrukturalnej monokryształu, obliczeń kwantowo-mechanicznych metodami ab initio oraz DFT w fazie gazowej oraz wyników...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublikacjaThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Color Independent Quality Assessment of 3D Printed Surfaces Based on Image Entropy
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Objective 3D Printed Surface Quality Assessment Based on Entropy of Depth Maps
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Improved quality assessment of colour surfaces for additive manufacturing based on image entropy
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Entropy Measures in the Assessment of Heart Rate Variability in Patients with Cardiodepressive Vasovagal Syncope
PublikacjaSample entropy (SampEn) was reported to be useful in the assessment of the complexity of heart rate dynamics. Permutation entropy (PermEn) is a new measure based on the concept of order and was previously shown to be accurate for short, non-stationary datasets. The aim of the present study is to assess if SampEn and PermEn obtained from baseline recordings might differentiate patients with various outcomes of the head-up tilt test...