Filters
total: 103
Search results for: conformational studies
-
Computational techniques for efficient conformational sampling of proteins
Publication -
In Vitro Measurement of Conformational Stability of Fibrinogen Adsorbed on Siloxane
Publication -
Simulation of the conformational flexibility of the mycodextran under external forces
Publication -
An efficient molecular docking using conformational space annealing
Publication -
Conformational changes of peptidoglycan fragments during their interactions with vancomycin
Publication -
A configurational and conformational study of (−)-Oseltamivir using a multi-chiroptical approach
Publication -
Optimization of Parameters in Macromolecular Potential Energy Functions by Conformational Space Annealing
Publication -
Evolution of physics-based methodology for exploring the conformational energy landscape of proteins
Publication -
Synthesis and conformational analysis of salivary proline-rich peptide P-B
Publication -
Generalization of the elastic network model for the study of large conformational changes in biomolecules
Publication -
Generalization of the Elastic Network Model for the Study of Large Conformational Changes in Proteins
Publication -
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...
-
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...
-
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...
-
Photoinduced Isomerization of 23-Oxosapogenins: Conformational Analysis and Spectroscopic Characterization of 22-Isosapogenins
Publication -
Conformational stability of the full-atom hexameric model of the ClpB chaperone fromEscherichia coli
Publication -
Synthesis, structural characterization and reactivity of new trisubstituted N1-acylamidrazones: solid state and solution studies
PublicationA series of new linear trisubstituted N1-acylamidrazones have been investigated using a variety of analytical techniques and theoretical calculations to check the influence of the type of N1-acyl substituent on the resonance forms and conformational behavior in the solid state and in solution. The 1D- and 2D-NMR experiments, supported by computational studies, revealed that in solution all amidrazones exhibit conformational syn/anti...
-
Enforced conformational changes in the structural units of glycosaminoglycan (non-sulfated heparin-based oligosaccharides)
Publication -
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,...
-
Theoretical conformational analysis of six arginine vasopressin analogs with the l -naphthylalanine in position 3
Publication