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Search results for: CONFORMATIONAL ENTROPY
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The von Neumann entanglement entropy for Wigner-crystal states in one dimensional N-particle systems
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Entropy measures of heart rate variability for short ECG datasets in patients with congestive heart failure
PublicationWe investigated the usefulness of entropy measures calculated for short ECG series in distinguishing healthy subjects from patients with congestive heart failure (CHF). Four entropy measures were tested: Approximate Entropy (ApEn), Sample Entropy (SampEn), Fuzzy Entropy (FuzzyEn) and Permutation Entropy (PE), each computed for ECG series of 1000, 500, 250 and 100 RR intervals. We found that with a reduction of the data set length...
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Pressure effects on the electronic structure and superconductivity of (TaNb)0.67(HfZrTi)0.33 high entropy alloy
PublicationEffects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy ( TaNb ) 0.67 ( HfZrTi ) 0.33 are studied in the pressure range 0–100 GPa. The electronic structure is calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation. Effects of pressure on the lattice dynamics are simulated using the Debye-Grüneisen model and the Grüneisen...
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Entropy Measures of heart rate variability for short ECG datasets in patients with congestive heart failure
PublicationWe investigated the usefulness of entropy measures calculated for short ECG series in distinguishing healthy subjects from patients with congestive heart failure (CHF). Four entropy measures were tested: Approximate Entropy (ApEn), Sample Entropy (SampEn), Fuzzy Entropy (Fuzzy En) and Permutation Entropy (PE), each computed for ECG series of 1000, 500, 250 and 100 RR intervals. We found that with a reduction of the data set length...
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Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase
PublicationF1-ATPase (F1) is the catalytic portion of ATP synthase, a rotary motor protein that couples proton gradients to ATP synthesis. Driven by a proton flux, the F1 asymmetric γ subunit undergoes a stepwise rotation inside the α3β3 headpiece and causes the β subunits’ binding sites to cycle between states of different affinity for nucleotides. These concerted transitions drive the synthesis of ATP from ADP and phosphate. Here, we study...
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Enforced conformational changes in the structural units of glycosaminoglycan (non-sulfated heparin-based oligosaccharides)
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Conformational studies of vasopressin analogues modified with N-methylphenylalanine enantiomers in dimethyl sulfoxide solution
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Conformational Preferences of Proline Derivatives Incorporated into Vasopressin Analogues: NMR and Molecular Modelling Studies
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Configurational and Conformational Preferences in Stereoselective Acylations of N-Methyl-1,3-diaminopropane with Acyl Chlorides
PublicationEvidence for a stereoinduction profile of the reaction of N-methyl-1,3-diaminopropane with acyl chlorides was provided. A possibility to engage in intramol. CH2···HN and Cl···H-N interactions and the proton migration process to the methylamino group leads to the E secondary amides carrying the N···H+···N or N-H···N bridges, that show unusual spectroscopic images. Empirical relations between the ΔδC chem. shift differences,...
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Theoretical conformational analysis of six arginine vasopressin analogs with the l -naphthylalanine in position 3
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Martini 3 Model of Cellulose Microfibrils: On the Route to Capture Large Conformational Changes of Polysaccharides
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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublicationFour sulfonamide derivatives with a methoxyphenyl moiety, namely N-{4-[(2-methoxyphenyl)sulfamoyl] phenyl}acetamide (1a), N-{4-[(3-methoxyphenyl)sulfamoyl]phenyl}acetamide (1b), 4-amino-N-(2- methoxyphenyl)benzenesulfonamide (2a) and 4-amino-N-(3-methoxyphenyl)benzenesulfonamide (2b), have been synthesized and characterized physiochemically by CHNS, MS, FT-IR, 1H NMR, 13C NMR, PXRD and TG methods. Crystal structures were determined...
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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublicationAmphotericin B (AmB) is an effective but very toxic antifungal antibiotic. In our laboratory a series of AmB derivatives of improved selectivity of action was synthesized and tested. To understand molecular basis of this improvement, comparative conformational studies of amphotericin B and its two more selectivederivatives were carried out in an aqueous solution and in a lipid membrane. These molecular simulation studies revealed...
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Entropia w algorytmach uczenia populacji
PublicationZastosowanie entropii w analizie zachowania się różnorodnych systemów daje podstawy do podjęcia próby wykorzystania entropii w algorytmie uczenia populacji. Koncepcja badania proponowana przez autorów wymagać będzie zdefiniowania niezbędnych pojęć teoretycznych, dlatego też celem artykułu jest zdefiniowanie pojęć: entropii a priori potencjalnego rozwiązania oraz średniej entropii populacji.
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Effect of head-to-tail cyclization on conformation of histatin-5
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Entropy function application within the selection process of diagnostic parameters of marine diesel and gas turbine engines
PublicationThe paper presents the method of conducting an analysis of the diagnostic informativeness among the parameters characterizing the observed gas dynamic processes carried out within working spaces of marine diesel and gas turbine engines. An entropy function, as the measure of uncertainty of the identified states' set of the engine unfitness was applied. Having evaluated the diagnostic information the most adequate parameters were...
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TiCoCrFeMn (BCC + C14) High-Entropy Alloy Multiphase Structure Analysis Based on the Theory of Molecular Orbitals
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Elucidation of the effect of some cholinium amino acid ionic liquids on the thermal and the conformational stability of insulin
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Synthesis, biological activity and conformational analysis of head-to-tail cyclic analogues of LL37 and histatin 5
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A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity
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Molecular Dynamics to Predict Cryo-EM: Capturing Transitions and Short-Lived Conformational States of Biomolecules
PublicationSingle-particle cryogenic electron microscopy (cryo-EM) has revolutionized the field of the structural biology, providing an access to the atomic resolution structures of large biomolecular complexes in their near-native environment. Today’s cryo-EM maps can frequently reach the atomic-level resolution, while often containing a range of resolutions, with conformationally variable regions obtained at 6 Å or worse. Low resolution...
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ortho-Fluorobenzanilides and ortho-fluorothiobenzanilides: Molecular conformations and crystal packing
PublicationSeries of 2-fluoro and 2,6-difluorobenzanilides and their thiobenzanilide analogs have been synthesized to investigate the influence of the fluorine atom on their crystal structures and self-assembly in the crystal lattice. The X-ray analysis of the single crystal revealed that the synthesized molecules adopt a geometry being deflected from planarity. The deflection was investigated by analysis of dihedral angles between mean planes...
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Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor
PublicationHigh-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder....
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A simple approach to heat exchanger sizing optimisation by means of entrophy generation minimisation
PublicationIn the paper an attempt is presented to find the method of optimization of microtube diameter with respect to optimal thermal-hydraulic conditions in the single-phase shell-and-tube heat exchangers. The approach is based on consideration of pumping power at the condition of maximum heat transfer by the heat exchanger tube system. In the optimization method the tube diameter is first specified and then appropriate calculations are...
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Entropia w badaniach zaburzeń rytmu serca
PublicationArtykuł prezentuje zastosowanie ''Approximate Entropy'', będącej miarą stopnia złożoności szeregów czasowych, do analizy zmiennosci rytmu serca.
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Novel analogues of bradykinin conformationally restricted in the C-terminal part of the molecule
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Ślady i tropy
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Conformational studies of [Nphe5]SFTI-1 by means of 2D NMR spectroscopy in conjunction with molecular dynamics calculations
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Conformational studies of highly potent 1-aminocyclohexane-1-carboxylic acid substituted V2 vasopressin agonists
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Conformational Studies of Two Bradykinin Antagonists by Using Two-dimensional NMR Techniques and Molecular Dynamics Simulations
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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Cywilizacja amerykańska a wartości kulturowe Europy
PublicationArtykuł porównuje cywilizację amerykańską z cywilizacja europejską pokazując, że korzenie cywilizacji amerykańskiej leżą, po pierwsze, w programie oświecenia, z jego kultem uniwersalnych, opartych na rozumie wartości i, po drugie, w etyce protestanckiej z jej naciskiem na indywidualny sukces w życiu doczesnym będący widomym znakiem łaski Bożej. Europa natomiast, odwołując się równiez do uniwersalnych wartości, jest Europą narodów...
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Region Morza Bałtyckiego - lokomotywą Europy?
PublicationArtykul prezentuje potencjalne szanse regionu Morza Bałtyckiego na stanie się lokomotywą integrującej się Europy.
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Structural properties of hydration shell around various conformations of simple polypeptides
PublicationIn this paper we investigate structural properties of water within the solvation shell around the peptide core created by a well-defined conformation of polypeptide chain. The following secondary structures are investigated: linear (straight chain), and three helices PII (polyproline-like), 310, and α. We propose using the two-particle contribution to entropy as a rational measure of the water structural ordering within the solvation...
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APPLICATION OF ENTROPY-BASED METHODS TO DISTINGUISH HEALTHY INDIVIDUALS WITH NORMAL SINUS RHYTHM FROM PATIENTS WITH CONGESTIVE HEART FAILURE
PublicationIn this paper, we examined whether entropy-based methods are able to differentiate healthy individuals from patients with congestive heart failure. To this aim, we applied two methods: Permutation Entropy and Block Entropy. Long-term ECG recordings (75 000 RR intervals) were analyzed. The results proved that both methods can distinguish those groups on condition that the parameters are appropriately chosen.
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Galerkin Finite Element Process for Entropy Production and Thermal Evaluation of Third-Grade Fluid Flow: A Thermal Case Study
Publication: A fluid’s moving class improves its heat transmission capability, as well as its rigidity, owing to multivariate molecule suspension. In this way, nanofluids are superior to common fluids. In this study, we evaluated the features of ease and heat transfer. Furthermore, we investigated permeable media, heat source, variable heat conductivity, and warm irradiation results. A mathematical technique known as the Galerkin finite element...
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Metric entropy and digital image correlation in deformation dynamics analysis of fibre glass reinforced composite under uniaxial tension
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Conformation-family Monte Carlo: A new method for crystal structure prediction
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Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublicationAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
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Entropia w algorytmach opartych na ewolucji populacji
PublicationZastosowanie entropii w analizie zachowania się różnorodnych systemów daje podstawy do podjęcia próby wykorzystania entropii w algorytmach opartych na ewolucji populacji. Koncepcja badania proponowana przez autorów oparta jest na pewnej propozycji intelektualnej i wymaga zdefiniowania niezbędnych pojęć teoretycznych. Dlatego też celem rozdziału jest zdefiniowanie pojęć: entropii a priori potencjalnego rozwiązania oraz średniej...
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Recent Developments in Data-Assisted Modeling of Flexible Proteins
PublicationMany proteins can fold into well-defined conformations. However, intrinsically-disordered proteins (IDPs) do not possess a defined structure. Moreover, folded multi-domain proteins often digress into alternative conformations. Collectively, the conformational dynamics enables these proteins to fulfill specific functions. Thus, most experimental observables are averaged over the conformations that constitute an ensemble. In this...
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Cis/trans conformational equilibrium across the N-methylphenylalanine2- N-methylphenylalanine3 peptide bond of arginine vasopressin analogs
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Highly Potent Antidiuretic Antagonists: Conformational Studies of Vasopressin Analogues Modified with 1-Naphthylalanine Enantiomers at Position 2
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part I: studies in water
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Localization of key amino acid residues in the dominant conformational epitopes on thyroid peroxidase recognized by mouse monoclonal antibodies
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Study of the Experimental and Simulated Vibrational Spectra Together with Conformational Analysis of Thioether Cyanobiphenyl-Based Liquid Crystal Dimers
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Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra
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MM/PBSA analysis of molecular dynamics simulations of bovine beta-lactoglobulin: free energy gradients in conformational transitions?
PublicationPraca dotyczy pH zależnych zmian konformacyjnych EF pętli beta-laktoglobuliny. Zmiany te są śledzone za pomocą metod obliczeniowych chemii (dynamika molekularna oraz metody MM/PBSA).
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Solution conformations of bradykinin antagonists modified with CαCα cyclized nonaromatic residues
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Perspektywy edukacyjne dla społeczeństwa zjednoczonej Europy
PublicationPublikacja zawiera opis różnorodnych koncepcji edukacyjnych stanowiących podstawę rozwoju współczesnych systemów edukacyjnych w państwach zjednoczonej Europy. W publikacji zwrócono szczególną uwagę na charakterystykę katalogu kompetencji kluczowych w kontekście problemów i wyzwań jakie przed edukacją dla europejskiego społeczeństwa wiedzy stawia rzeczywistość i przyszłość oraz politykę UE w dziedzinie kształcenia opierającej się...