Physics – Condensed Matter – Soft Condensed Matter
Scientific paper
2005-01-18
Physics
Condensed Matter
Soft Condensed Matter
To be published in a special issue of J. Phys.: Cond. Mat. (Bedlewo Workshop)
Scientific paper
10.1088/0953-8984/17/18/014
Considerable insight into the functional activity of proteins and enzymes can be obtained by studying the low-energy conformational distortions that the biopolymer can sustain. We carry out the characterization of these large scale structural changes for a protein of considerable pharmaceutical interest, the human $\beta$-secretase. Starting from the crystallographic structure of the protein, we use the recently introduced beta-Gaussian model to identify, with negligible computational expenditure, the most significant distortion occurring in thermal equilibrium and the associated time scales. The application of this strategy allows to gain considerable insight into the putative functional movements and, furthermore, helps to identify a handful of key regions in the protein which have an important mechanical influence on the enzymatic activity despite being spatially distant from the active site. The results obtained within the Gaussian model are validated through an extensive comparison against an all-atom Molecular Dynamics simulation.
Cascella M.
Micheletti Cristian
Neri Marco
No associations
LandOfFree
Influence of conformational fluctuations on enzymatic activity: modelling the functional motion of beta-secretase does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Influence of conformational fluctuations on enzymatic activity: modelling the functional motion of beta-secretase, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Influence of conformational fluctuations on enzymatic activity: modelling the functional motion of beta-secretase will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-705020