*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
A friendly reminder from Boaz Shaanan made me realize that I still
forgot one even older reference. Since it came from my PhD supervisor's
lab while I was there I thought I better rectify the omision.
P Gros, WF van Gunsteren, and WG Hol
Inclusion of thermal motion in crystallographic structures by restrained
molecular dynamics
Science, Vol 249, Issue 4973, 1149-1152 (1990)
A protein crystal structure is usually described by one single
structure, which largely omits the dynamical behavior of the molecule. A
molecular dynamics method with a time-averaged crystallographic
restraint was used to overcome this limitation. This method yields an
ensemble of structures in which all possible thermal motions are
allowed, that is, in additional to isotropic distributions, anisotropic
and anharmonic positional distributions occur as well. In the case of
bovine pancreatic phospholipase A2, this description markedly improves
agreement with the observed x-ray diffraction data compared to the
results of the classical one-model structure description. Time-averaged
crystallographically restrained molecular dynamics reveals large
mobilities in the loops involved in lipid bilayer association.
Bart
==============================================================================
Bart Hazes (Assistant Professor)
Dept. of Medical Microbiology & Immunology
University of Alberta
1-15 Medical Sciences Building
Edmonton, Alberta
Canada, T6G 2H7
phone: 1-780-492-0042
fax: 1-780-492-7521
==============================================================================
