Arginine-vasopressin was subjected to a long (11 μs) molecular dynamics simulation in aqueous solution. Analysis of the results by DASH and principal components analyses revealed four main ring conformations that move essentially independently of the faster-moving tail region. Two of these conformations (labeled "saddle") feature well-defined β-turns in the ring and conserved transannular hydro...

Scaling theory describing the conformations of weakly charged star-branched polyelectrolytes in dilute and semi-dilute salt-free solutions is developed. The dependence of the star size on the number of branches as well as on the solution concentration is analyzed. It is shown that the star size increases with an increase in the number of branches, f, at small f and tends to a constant value at ...

that murein will eventually be discovered to require an apoprotein as the initiator, as is turning out to be the case with a number of, what were for long thought to be, ‘pure’ polysaccharides. Examples are the proteoglycans of connective tissue, and storage polysaccharides such as glycogen. No less exciting have been the developments in understanding the stereochemistry of the proteoglycans, t...

Native-like folded conformations of bovine pancreatic trypsin inhibitor protein are calculated by searching for conformations with the lowest possible potential energy. Twenty-five random starting structures are subjected to soft-atom restrained energy minimization with respect to both the torsion angles and the atomic Cartesian co-ordinates. The restraints used to limit the search include the ...