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Search results for: CONFORMATIONAL TRANSITION
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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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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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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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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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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 conformational study of Scyliorhinin I analogues with conformational constraints by two-dimensional NMR and theoretical conformational analysis
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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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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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An efficient molecular docking using conformational space annealing
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Conformational changes of peptidoglycan fragments during their interactions with vancomycin
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Navier number and transition to turbulence
PublicationThe motivation behind this article is to explain a role of the Navier number (Na -dimensionless slip-length) in prediction of closures for laminar to turbulent transition undergoing via eddies detachment from the slip layer in nano-cannals. Additionally the role of the Navier number Na in universal modeling of phenomenon of enhanced mass flow rate reported in micro- and nano-channels has been explained. The Na number should be...
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Smoothed transition curve for railways
PublicationThe work draws attention to the existing situation in the area of transition curves used in the geometric layouts of the railway track. Difficulties in the practical implementation and maintenance of very small horizontal ordinates of the transition curve and the ordinates of the gradient due to cant in the initial section, appearing on smooth transition curves, were indicated. The main reason for this situation was the excessive...
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Directions of Energy Transition of Uzbekistan
PublicationThe aim of the paper is to present the changes in the Uzbekistan energy market over the past few years. Uzbekistan is self-sufficient in terms of energy resources, the exploitation of which will last for many years. In 2019, the government adopted the "Concept Note ensuring electricity supply in Uzbekistan in 2020-2030" strategy, which announced the modernization of gas and coal power plants and the construction of new energy facilities,...
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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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Transition dipole moments of the lithium dimer
PublicationIn addition to knowledge of interatomic adiabatic potential energy curves of diatomic systems, it is essential to know electronic transition dipole moments. They are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping. Here, we present electronic transition dipole moments calculated for 74 allowed transitions between 26 states of Li2 [P. Jasik, J.E. Sienkiewicz, Chem. Phys. 323 (2006)...
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Phase Transition in a Sequence-Structure Channel
PublicationWe study an interesting channel which maps binary sequences to self-avoiding walks in the two-dimensional grid, inspired by a model of protein folding from statistical physics. The channel is characterized by a Boltzmann/Gibbs distribution with a free parameter corresponding to temperature. We estimate the conditional entropy between the input sequence and the output fold, giving an upper bound which exhibits an unusual phase transition...
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Global Development and International Order Transition
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Prospects in elongation of railway transition curves
PublicationThe paper presents an analysis of the elongation of transition curves in relation to railway track alignment correction and modernisation. The analysis is based on numerical computations for a wide range of parameters describing a typical railway geometrical layout with transition curves. The differences between the horizontal ordinates of the existing layout and the layout with the elongated transition curves are evaluated and...
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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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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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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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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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Insulator to correlated metal transition in V1−xMoxO2
PublicationDyskutowane jest przejście typu izolatro - metal w domieszkowanym atomami Molibdenu związku V1-xMoxO2. Prezentowany jest diagram fazowy.
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Quasiharmonic approach to a second-order phase transition
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Phonon Mechanism of the Magnetostructural Phase Transition in MnAs
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Calixthioamides as ionophores for transition and heavy-metal cations
PublicationThere is an increasing interest in applying p-tert-butylcalix[4]arenes as sensing materials in ion-selective electrodes(ISEs). Considerable efforts were made to design calixarenes that are selective for some heavy- or transitionmetal ions to be used in ISEs for controlling and monitoring the level of such pollutants in the environment. It has been reported that introduction of softer sulfur atoms instead of oxygen atoms in calix[4]arene...
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Magnetic and structural phase transition in Ni50Mn35.5In14.5 ribbon
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Dynamics of Railway Vehicles Movement on Transition Curves
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Identification of transition curves in vehicular roads and railways
PublicationIn the paper attention is focused on the necessity to systematize the procedure for determining the shape of transition curves used in vehicular roads and railway routes. There has been presented a universal method of identifying curvature in transition curves by using differential equations. Curvature equations for such known forms of transition curves as clothoid, quartic parabola, the Bloss curve, cosinusoid and sinusoid, have...
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Clean energy in the European Union: Transition or evolution?
PublicationIn this paper, we analyse two phenomena. First, the relationship between greenhouse gases emission and effectiveness of the European Union energy policies and second the transition from the fossil fuels to renewable energy sources. We run two-step data analysis concerning 25 European Union member states in the period from 1990 to 2018. We use information on greenhouse gases emission, introduction of new energy policies, source...
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Insulator to correlated metal transition inV1−xMoxO2
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Phase transition of a dimorphic fungus Penicillium marneffei
PublicationPenicillium marneffei is a pathogenic fungus that afflicts immunocompromised individuals who live or travel in Southeast Asia. This species is unique, because it is the only dimorphic member of the genus Penicillium. Dimorphism results from a process, termed phase transition, which is regulated by temperature of incubation. At room temperature, the fungus grows filamentously (mould phase), but at body temperature (37°C), a uninucleate...
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Stability and phase transition investigation of olanzapine polymorphs
PublicationWe use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account...
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Extending transition curve in analytical design method
PublicationThe paper presents the problem of extending the transitional curves, using for this purpose an analytical design method. The basis for the analysis of numerical calculations were carried out for a wide set of parameters characterizing the standard geometric system. We considered an importance of the size of radius of the circular arc and return angle of route on the obtained results after the formulation of appropriate theoretical...
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Improvements and Spatial Dependencies in Energy Transition Measures
PublicationThis article aims to improve one of the newest energy transition measures—the WorldEconomic Forum WEF Energy Transition Index (ETI) and find its driving forces. This paper proposesa new approach to correct the ETI structure, i.e., sensitivity analysis, which allows assessing theaccuracy of variable weights. Moreover, the novelty of the paper is the use the spatial error modelsto estimate determinants of the energy transition on...
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Mechanism of the phase transitions in MnAs
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Conformational studies of cyclic enkephalin analogues withL- orD-proline in position 3
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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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Computer modeling of the solution conformation of cyclic enkephalins
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The transition of HIV within and between affected populations in Poland
PublicationThe aim of the paper is the estimation of probabilities that describe the transition of HIV within and between the following three populations: homosexual and bisexual men, injecting drug users and heterosexual persons in Poland in the years 1995-2006
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Induction of Epithelial-mesenchymal Transition in MDCK II Cells
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High pressure effect on charge transfer transition in Y2O2S:Eu3+
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