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Accueil > Publications > Recherche par années > Années 1990 > 1997

Hery, S ; Genest, D ; Smith, JC

Fluctuation and correlation in crystalline lysozyme

Journal of Chemical Information and Computer Sciences 37 (6) 1011-1017

par Administrateur - publié le

Abstract :

We examine interatomic distance fluctuations and displacement correlations in orthorhombic hen egg-white lysozyme using results from a 1 ns molecular dynamics trajectory of the crystalline unit cell. It is found that locally in the sequence the atoms are both highly correlated and undergo low relative fluctuations. Those nonlocal elements of the structure that undergo low relative fluctuations are located largely within secondary structural elements in the beta domain. The canonical correlation matrices of the four lysozyme molecules in the unit cell are markedly different and have not converged.