Essential Degrees of Freedom of Proteins

摘要

Analysis of extended molecular dynamics (MD) simulations of several proteins in aquous solutions reveals that it is possible to separate the configurational space into two subspaccs: (1) an 'essential' subspacc containing only a few degrees of freedomin which anharmonic motion occurs that comprises most of the positional fluctuations; and (2) the remaining space in which the motion has a narrow Gaussian distribution and which can be considered as 'physically constrained'.