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We present in this work a new technique, which combines laser photofragmentation spectroscopy with tandem mass spectrometry, for structural investigations of biomolecular ions in the gas phase. A novel apparatus was designed and built for the implementatio ...
Conformational transitions have found broad interest due to their impact on protein misfolding and self-assembly as key events leading to the development of neurodegenerative diseases. However, investigation of these dynamic events has been limited so far ...
Organofluorine compds. do not grow on trees. They have to be prepd. by introducing the halogen into the carbon backbone at a suitable stage of the synthesis sequence. From a logistic point of view, the key question is, when exactly. For example, if one dea ...
Bond separation reactions of highly branched alkanes are used to assess (de)stabilizing interactions associated with various 1,3-nonbonded substituent patterns. While n- and singly methylated alkanes show positive bond separation energies (BSEs), which inc ...
A series of ca. 20-ns molecular dynamics simulation runs of the N-terminal H4 histone tail in its un- and tetraacetylated forms were performed using three different long-range electrostatic treatments namely, spherical-cutoff, reaction field, and particle ...
The selective and reversible insertion of pseudo-proline (PsiPro) Systems in cyclosporin C (CsC) featuring different C(2) substituents at the oxazolidine ring and its impact on the conformational and biological properties is described. The presence of a 5- ...
In the present study the authors examine the thermodn. of binding of two related pyrazine-derived ligands to the major urinary protein, MUP-I, using a combination of isothermal titrn. calorimetry (ITC), x-ray crystallog., and NMR backbone 15N and Me side-c ...
A new expt. allows the identification of residues that feature slow conformational exchange in macromols. Rotations about dihedral angles that are slower than the global correlation time tc cause a modulation of the isotropic chem. shifts of the nuclei. If ...
The chemical synthesis, conformational analysis and receptor binding studies of novel constrained cyclosporin A (CsA) analogues are described. The selective insertion of pseudo-proline (PsiPro) systems featuring different 2-C-substituents at the oxazolidin ...
We present mol. dynamics simulations of bovine rhodopsin in a membrane mimetic environment based on the recently refined x-ray structure of the pigment. The interactions between the protonated Schiff base and the protein moiety are explored both with the c ...
