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Search results for: conformational entropy
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ENTROPY
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Informational entropy in simulation of one-dimensional random fields
PublicationEntropia 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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Solution conformational study of Scyliorhinin I analogues with conformational constraints by two-dimensional NMR and theoretical conformational analysis
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Comment on ''Quantum Entropy and Special Relativity''
PublicationKomentarz na temat publikacji Peresa, Scudo i Terno.
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Charge Transport in High-Entropy Oxides
PublicationThis 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
PublicationABSTRACT 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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Entropy analysis of surface EMG for classification of face movements
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Entropy Production Associated with Aggregation into Granules in a Subdiffusive Environment
PublicationWe 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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The laws of thermodynamics: entropy, free energy, information and complexity
PublicationW 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
PublicationEntropies 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 of Financial Time Series Due to the Shock of War
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The measurement of conformational stability of proteins adsorbed on siloxanes
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Computational techniques for efficient conformational sampling of proteins
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Novel Class of Proton Conducting Materials—High Entropy Oxides
PublicationHere, 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
PublicationIn 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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Computing algebraic transfer entropy and coupling directions via transcripts
PublicationMost 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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In Vitro Measurement of Conformational Stability of Fibrinogen Adsorbed on Siloxane
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Conformational changes of peptidoglycan fragments during their interactions with vancomycin
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Simulation of the conformational flexibility of the mycodextran under external forces
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An efficient molecular docking using conformational space annealing
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Conformation of six fentanyls revisited
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Entropy of water calculated from harmonic approximation: estimation of the accuracy of method
PublicationSome 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
PublicationNonlinear 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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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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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
PublicationIn 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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Mining Informational and Analytical Bulletin
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PROBABILITY IN THE ENGINEERING AND INFORMATIONAL SCIENCES
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Decomposition of Acoustic and Entropy Modes in a Non-Isothermal Gas Affected by a Mass Force
PublicationDiagnostics and decomposition of atmospheric disturbances in a planar flow are considered in this work. The study examines a situation in which the stationary equilibrium temperature of a gas may depend on the vertical coordinate due to external forces. The relations connecting perturbations are analytically established. These perturbations specify acoustic and entropy modes in an arbitrary stratified gas affected by a constant...
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Entropy Measures in the Assessment of Heart Rate Variability in Patients with Cardiodepressive Vasovagal Syncope
PublicationSample 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...
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Influence of hydrogen on a nanocrystalline high-entropy oxide with application potential in hydrogen technologies
PublicationThe influence of hydrogen on a (Co0⋅2Cu0⋅2Mg0⋅2Ni0⋅2Zn0.2)O HEO with a rock salt structure was studied. Two forms of this HEO (nanopowder and sinter) were prepared via mechanochemical synthesis (MS) and additional heat treatment, respectively. The chemical stability of the synthesized samples in a pure hydrogen atmosphere was investigated using Sievert’s technique. High-pressure hydrogenation at 250 ◦C had no noticeable effect...
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublicationThis 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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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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Conformational analysis of N-isopropylbenzohydroxamic acids:Crystal structure, DFT and NMR studies
PublicationCelem 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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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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High-Entropy Perovskites as Multifunctional Metal Oxide Semiconductors: Synthesis and Characterization of (Gd0.2Nd0.2La0.2Sm0.2Y0.2)CoO3
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Subadditivity of the minimum output entropy and superactivation of the classical capacity of quantum multiple access channels
PublicationWe study subadditivity of the minimum output entropy (Hmin) of quantum multiple access channels (MACs). We provide an example of violation of the additivity theorem for Hmin known in classical information theory. Our result is based on a fundamental property of MACs, i.e., independence of each sender. The channels used in the example can be constructed explicitly. On the basis of subadditivity of Hmin we also provide an example...
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Acoustic field and the entropy mode induced by it in a waveguide filled with some non-equilibrium gases
PublicationThe non-linear propagation of an acoustic beam in a rectangular waveguide is considered. The medium of sound propagation, is a gas where thermodynamically non-equilibrium processes take place: such as exothermic chemical reactions or excitation of vibrational degrees of a molecule’s freedom. The incident and reflected compounds of the acoustic field do not interact in the leading order in the case of periodic weakly nonlinear sound...
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Problem of proper decomposition and initialization of acoustic and entropy modes in a gas affected by the mass force
PublicationThe relations connecting perturbations specific for acoustic and entropy modes in an accelerated fluid or in a fluid affected by constant mass force, are derived. They allow to decompose the total vector of perturbations and the overall energy into acoustic and non-acoustic parts uniquely at any instant. In order to do this, three quantities are required, for example total perturbations in entropy, pressure and velocity. The evaluations...
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Cyclic behavior of FeCoCrNiMn high entropy alloy coatings produced through cold spray
PublicationeCoCrNiMn high entropy alloy powders were employed to produce coatings on carbon steel through high pressure cold spray (at 1100 °C and 7 MPa in temperature and pressure respectively). X-ray diffraction of the sprayed material revealed a dense coating with the retention of the original crystallographic structure. Once splatted, particles revealed high flattening ratio with consequent excellent adhesion of the coating to the substrate....
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Photoinduced Isomerization of 23-Oxosapogenins: Conformational Analysis and Spectroscopic Characterization of 22-Isosapogenins
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Conformational stability of the full-atom hexameric model of the ClpB chaperone fromEscherichia coli
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Conformational studies of cyclic enkephalin analogues withL- orD-proline in position 3
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Computer modeling of the solution conformation of cyclic enkephalins
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Zielone stolice Europy
PublicationPodsumowanie nowej inicjatywy Unii Europejskiej - ''Zielone Stolice Europy'' (European Green Capital), polegającej na wyróżnieniu miast -liderów we wdrażaniu kompleksowej polityki ochrony środowiska.