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Search results for: 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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Follow the Light. Where to search for useful research information
PublicationArchitectural 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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In search for new urban planning education and research formulas
PublicationThis 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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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
PublicationThree 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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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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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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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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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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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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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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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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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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Enforced conformational changes in the structural units of glycosaminoglycan (non-sulfated heparin-based oligosaccharides)
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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.
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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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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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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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
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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IN SEARCH OF A NEW EXHIBITION SPACE
PublicationThe 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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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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Elucidation of the effect of some cholinium amino acid ionic liquids on the thermal and the conformational stability of insulin
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A Unique and Stable Polyproline I Helix Sorted out from Conformational Equilibrium by Solvent Polarity
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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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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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Properties of retrograded and acetylated starch produced via starch extrusion or starch hydrolysis with pullulanase
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Krzysztof Goczyła prof. dr hab. inż.
PeopleKrzysztof Goczyła, full professor of Gdańsk University of Technology, computer scientist, a specialist in software engineering, knowledge engineering and databases. He graduated from the Faculty of Electronics Technical University of Gdansk in 1976 with a degree in electronic engineering, specializing in automation. Since then he has been working at Gdańsk University of Technology. In 1982 he obtained a doctorate in computer science...
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Fast Approximate String Search for Wikification
PublicationThe 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...