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Geometry optimization, electronic structures and ionization potentials of MSi 15 (M=Cr, Mo, W) clusters are carried out under the constraint of well-defined point-group symmetry at the level of Vesko-Wilk-Nusair with generalized gradient approximation considering of Becke correction. The most stable structures are found for MSi 15 (M=Cr, Mo, W) clusters. Stabilities of Si...
The cis-trans isomerization of X-Pro (X is Pro or any other residue) often plays a rate-limiting role in protein folding. In order to study the dynamic properties of X-Pro in water, we have analyzed the trajectory data obtained from constrained molecular dynamics (MD) simulations of a tripeptide Phe-Pro-Ala in solution. Via calculation of autocorrelation functions and their corresponding spectral...
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