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Search results for: conformational studies
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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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Conformational studies of neurohypophyseal hormones analogues with glycoconjugates by NMR spectroscopy
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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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Antimicrobial and conformational studies of the active and inactive analogues of the protegrin-1 peptide
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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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Conformational studies of cyclic enkephalin analogues withL- orD-proline in position 3
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Conformational studies of vasopressin and mesotocin using NMR spectroscopy and molecular modelling methods. Part II: studies in the SDS micelle
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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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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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Solution conformational study of Scyliorhinin I analogues with conformational constraints by two-dimensional NMR and theoretical conformational analysis
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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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Synthesis, activity on NK-3 tachykinin receptor and conformational solution studies of scyliorhinin II analogs modified at position 16
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Micelle-bound conformations of neurohypophyseal hormone analogues modified with a Cα-disubstituted residue: NMR and molecular modelling studies
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Influence of bulky 3,3′-diphenylalanine enantiomers replacing position 2 of AVP analogues on their conformations: NMR and molecular modeling studies
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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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Local Conformation and Cocrystallization Phenomena in Renewable Diaminoisoidide-Based Polyamides Studied by FT-IR, Solid State NMR, and WAXD
PublicationBiobased polyamides synthesized from diaminoisoidide (DAII), 1,4-diaminobutane, and sebacic acid are investigated by FT-IR, 13C{1H} magic-angle spinning/cross-polarization (CP/MAS) NMR spectroscopy, and WAXD. Their molecular conformation and mobility undergo distinct changes as a function of temperature and diaminoisoidide content in the compositions. The presence of randomly distributed diaminoisoidide (DAII) in the polyamides...
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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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Conformational solution studies of the SDS micelle-bound 11-28 fragment of two Alzheimer's β-amyloid variants (E22K and A21G) using CD, NMR, and MD techniques
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Conformation of six fentanyls revisited
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Conformational Studies of [11è12(CN4)]ScyII and [15è16(CN4)]ScyII? Two Scyliorhinin II Analogues by means of 2D NMR Spectroscopy and Theoretical Methods
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A configurational and conformational study of (−)-Oseltamivir using a multi-chiroptical approach
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Mining Informational and Analytical Bulletin
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PROBABILITY IN THE ENGINEERING AND INFORMATIONAL SCIENCES
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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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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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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
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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Enforced conformational changes in the structural units of glycosaminoglycan (non-sulfated heparin-based oligosaccharides)
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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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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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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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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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Elucidation of the effect of some cholinium amino acid ionic liquids on the thermal and the conformational stability of insulin
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