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We have used density functional calculations on model peptides to study conformational effects on 15N, 13Cα, 13Cβ, and 13C′ chemical shifts, associated with hydrogen bonding, backbone conformation, and side‐chain orientation. The results show a significant dependence on the backbone torsion...
The relationship between the free and bound conformations of bioactive peptides is explored using the epidermal growth factor (EGF)‐like thrombomodulin fragment hTM409–426 as a model system. The hTM409–426 peptide has a sequence of C409PEGYILDDGFIC421TDIDE (with a disulfide bond between...
Molecular dynamics (MD) simulations on stem loop 2 of U1 small nuclear RNA and a construct of the U1A protein were carried out to obtain predictions of the structures for the unbound forms in solution and to elucidate dynamical aspects of induced fit upon binding. A crystal structure of the...
Dynamic light scattering measurements have been made on 15 fractions of aeromonas (A) gum, an extracellular heteropolysaccharide produced by the strain Aeromonas nichidenii, with dimethylsulfoxide containing 0.2M lithium chloride as the solvent at 25°C. Data for the translational diffusion...
A detailed structural analysis has been performed of the outer bacterial membrane of Pseudomonas aeruginosa using a parameterized classical simulation model (R. D. Lins and T. P. Straatsma, Biophysical Journal, 2001, Vol. 81, pp. 1037–1046) with modest modifications. The structural analysis of...
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