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wszystkich: 138
Wyniki wyszukiwania dla: conformation
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Structural properties of hydration shell around various conformations of simple polypeptides
PublikacjaIn 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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Solution conformations of bradykinin antagonists modified with CαCα cyclized nonaromatic residues
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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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Characterization of Structural and Energetic Differences between Conformations of the SARS-CoV-2 Spike Protein
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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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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublikacjaSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Structural and Dynamic Properties of Water within the Solvation Layer around Various Conformations of the Glycine-based Polypeptide
PublikacjaSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighboring space around these molecules were investigated. It was found that water forms a well-defined layer—the first solvation shell—around the peptide molecule, and thickness of this layer is independent of the peptide structure and is equal to approximately 0.28 nm. Within...
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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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An Influence of the Aromatic Side Chains Conformations in Positions 2 and 3 of Vasopressin Analogs on Interactions with Vasopressin and Oxytocin Receptors
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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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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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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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