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The stability and structure of several β‐ hairpin peptide variants derived from the C‐terminus of the B1 domain of protein G were investigated by a number of experimental and computational techniques ...
With the help of molecular ‐ dynamics simulations , we studied the effect of urea and guanidine chloride on the thermodynamic and structural properties of the helical fragment of protein GB1, comparing ...
The structural organization of the B1 domain of streptococcal protein G (PGA) has been probed using molecular dynamics simulations , with a particular emphasis on the role of the solvent exposed Ile6 ...
Predicting the folding mechanism of the second β‐ hairpin fragment of the Ig‐binding domain B of streptococcal protein G is unexpectedly challenging for simplified reduced models because the models ...
packing between the C‐terminal (β‐ hairpin ) and the N‐terminal (α‐helix) parts of the sequence. Such interactions are absent, in contrast to the folding pathway of the B domain of protein G , proposed ...
to obtain structural information. We here show a protocol based on the combination of experimental data (Nuclear Overhauser Effect, NOE) and molecular dynamics simulations with enhanced sampling methods ...
calculated using molecular mechanics Poisson–Boltzmann/surface area method after performing the molecular dynamic simulations on the selected hCG–ScFv models and validated using biochemical and SPR analysis ...
. In parallel, we performed molecular dynamics simulations , which indicate that constructs with expanded polyglutamine β-strands are stabilized by main-chain hydrogen bonding. Finally, we found a correlation ...
pseudocircular G - hairpin (PGH) have been deposited in the Protein Data Bank with the accession code 6R8E. The list of chemical shifts has been deposited in the Biological Magnetic Resonance Data Bank ...
, molecular dynamics simulations and a DNase I cleavage assay we found that the wild type hTERT core promoter folds into a stacked, three-parallel G -quadruplex structure. The hairpin structure is inconsistent ...
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