Ion replacement in protein active site is attracting considerable interest due to its application in some spectroscopic methods like perturbed angular correlation. Theoretical consideration of ion replacement in plastocyanin ...

Molecular dynamics simulations were performed to analysis dynamics and structure of water molecules during thermal unfolding process. Some water characters such as diffusion coefficient and radial distribution function ...

In this work, molecular dynamics approach was used to study of thermal denaturation mechanism of spinach plastocyanin protein and related molecular dynamics advantages are presented. The only significant change in Cα RMSD ...

Thermal denaturation of spinach plastocyanin was investigated by

molecular dynamics simulation in order to study of unfolding

mechanism of this protein. Molecular dynamics simulation was carried

out ...

In this study we have calculated the acidity constant (pKa) of

imidazole ring in Histidine-Hydrophobic amino acid dipeptides using

the quantum chemistry and continuum solvation methods. Density

functional ...