Accueil > Publications > Recherche par années > Années 1990 > 1998

Hery, S ; Genest, D ; Smith, JC

X-ray diffuse scattering and rigid-body motion in crystalline lysozyme probed by molecular dynamics simulation

Journal of Molecular Biology 279 (1) 303-319

par Administrateur - publié le

Abstract :

Rigid-body motions are determined from a Ins molecular dynamics simulation of the unit cell of orthorhombic hen egg-white lysozyme and their contribution to X-ray diffuse scattering intensities are examined. Using a dynamical cluster technique, groups of backbone atoms that move as al ?proximately rigid bodies are derived from the intramolecular interatomic fluctuation matrix. These groups tend to be local in the sequence or connected by disulphide bonds, and contain on average five residues each. X-ray diffuse scattering patterns, which are sensitive to collective motions, are calculated from the full simulation trajectory (including all the protein degrees of freedom).