Paper Citing NAMD - Abstract
Yi, Zheng; Miao, Yinglong; Baudry, Jerome; Jain, Nitin; Smith, Jeremy C.
Derivation of Mean-Square Displacements for Protein Dynamics from Elastic Incoherent Neutron Scattering
JOURNAL OF PHYSICAL CHEMISTRY B, 116:5028-5036, APR 26 2012
The derivation of mean-square displacements from elastic incoherent neutron scattering (EINS) of proteins is examined, with the aid of experiments on camphor-bound cytochrome P450cam and complementary molecular dynamics simulations. It is shown that a q(4) correction to the elastic incoherent structure factor (where q is the scattering vector) can be simply used to reliably estimate from the experiment both the average mean-square atomic displacement,