Study of Metals in Proteins-Deriving parameters for Molecular Dynamic Simulations from Quantum Mechanical calculations of active centers in metalloproteins

Auboyer Jeannine. Marie-Thérèse de Mallmann (1909-1975). In: Arts asiatiques, tome 32, 1976. pp. 289-293

<i>pK</i>_<i>app</i> versus degree of dissociation for different DD of (a) 95%, (b) 68% (c) 50% and (d) 30% for three different values of <i>c</i>_s.

<p><i>pK</i>_<i>app</i> versus degree of dissociation for different DD of (a) 95%, (b) 68% (c) 50% and (d) 30% for three different values of <i>c</i>_s.</p

Complete set of nine PMF maps for the nine possible combinations of monomers in a chitosan polymer.

<p>Arrows indicate links that can change when the charge on monomer changes in a titration move.</p

The glycosidic link in a GlcNH₂ -GlcNH₂ dimer.

<p>a) The dihedral angles <i>ϕ</i> and <i>ψ</i>. Atoms defining <i>ϕ</i> and <i>ψ</i> are lablled. b) CG Topology. Atoms and bonds in the CG Model are drawn thick and in color. The all atom structure of the monomers is shown in gray for orientation. The centers of the CG interaction sites are shown in black, while the transparent gray spheres illustrate the range of steric interactions. c) A free energy map for <i>ϕ</i> and <i>ψ</i>.</p

Radius of gyration from different water models.

<p>Radius of gyration from different water models.</p

Radius of gyration from simulation and experiment.

<p>Radius of gyration from simulation and experiment.</p

Effects of map swapping.

<p>Effects of map swapping.</p

Effect of the pattern of acetylation <i>R</i>_G of chitosan with 50% DD and DP = 500 for acetylation patterns with different blocksize and a random distribution.

<p>Effect of the pattern of acetylation <i>R</i>_G of chitosan with 50% DD and DP = 500 for acetylation patterns with different blocksize and a random distribution.</p

Features of the PMF maps for all possible links.

<p>Features of the PMF maps for all possible links.</p