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Wyniki wyszukiwania dla: conformational search
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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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In search for new urban planning education and research formulas
PublikacjaThis paper shows research and educational urban planning projects based on international and mutlicultural cooperation including innovative elements to conduct research on built environment. Their common aim is to search for a new perspective on the city development and challenges resulting from changing conditions.
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Follow the Light. Where to search for useful research information
PublikacjaArchitectural Lighting Design (ALD) has never been a standalone professional discipline. Rather, it has existed as the combination of art and the science of light. Today, third generation lighting professionals are already creatively intertwining these fields, and the acceleration in scientific, technological and societal studies has only increased the need for reliable multidisciplinary information. Therefore, a thorough re-examination...
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Current research addressing starch acetylation
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Production and Properties of Starch Citrates—Current Research
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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 Search for Answers: Light4Health Online Course of Health Research for Interior Lighting Design
PublikacjaThree years ago, when I wrote an article in arc called: Human Centric Lighting. The New X Factor? (arc no. 108 Feb/Mar 2019), my intention was to raise questions in relation to the new topic and to find solid, research-based answers in the years to come. Today, I am happy to report that the lighting community, with the Light4Health Online Course of Health Research for Interior Lighting Design, has a useful tool, and consortium...
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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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Conformation of six fentanyls revisited
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Conformational studies of neurohypophyseal hormones analogues with glycoconjugates by NMR spectroscopy
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A configurational and conformational study of (−)-Oseltamivir using a multi-chiroptical approach
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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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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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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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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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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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Rotation Triggers Nucleotide-Independent Conformational Transition of the Empty β Subunit of F1-ATPase
PublikacjaF1-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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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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Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study.
PublikacjaAmphotericin 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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Configurational and Conformational Preferences in Stereoselective Acylations of N-Methyl-1,3-diaminopropane with Acyl Chlorides
PublikacjaEvidence 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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Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
PublikacjaFour 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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Effect of head-to-tail cyclization on conformation of histatin-5
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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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IN SEARCH OF A NEW EXHIBITION SPACE
PublikacjaThe buildings considered as raising the prestige and promoting cities are those related to culture. Their impact on urban life is undeniable, which is reflected in a continuous increase in the number of new museum buildings. Apart from places intrinsically linked with culture, which, as such, may be considered as standard - like museum, theatres or galleries - there also appear alternative places of development and promotion of...
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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
PublikacjaSingle-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
PublikacjaSeries 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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Properties of retrograded and acetylated starch produced via starch extrusion or starch hydrolysis with pullulanase
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Novel analogues of bradykinin conformationally restricted in the C-terminal part of the molecule
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Approximate search strategies for weighted trees
PublikacjaW pracy podajemy 3-przybliżony algorytm dla problemu spójnego przeszukiwania drzew ważonych.
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On-line Search in Two-Dimensional Environment
PublikacjaWe consider the following on-line pursuit-evasion problem. A team of mobile agents called searchers starts at an arbitrary node of an unknown network. Their goal is to execute a search strategy that guarantees capturing a fast and invisible intruder regardless of its movements using as few searchers as possible. As a way of modeling two-dimensional shapes, we restrict our attention to networks that are embedded into partial grids:...
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Fast Approximate String Search for Wikification
PublikacjaThe paper presents a novel method for fast approximate string search based on neural distance metrics embeddings. Our research is focused primarily on applying the proposed method for entity retrieval in the Wikification process, which is similar to edit distance-based similarity search on the typical dictionary. The proposed method has been compared with symmetric delete spelling correction algorithm and proven to be more efficient...