Journal
PHYSICAL BIOLOGY
Volume 9, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1478-3975/9/3/036004
Keywords
-
Categories
Funding
- National Science Foundation [CHE-0910905]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0910905] Funding Source: National Science Foundation
Ask authors/readers for more resources
We propose a dissipative electro-elastic network model to describe the dynamics and statistics of electrostatic fluctuations at active sites of proteins. The model combines the harmonic network of residue beads with overdamped dynamics of the normal modes of the network characterized by two friction coefficients. The electrostatic component is introduced to the model through atomic charges of the protein force field. The overall effect of the electrostatic fluctuations of the network is recorded through the frequency-dependent response functions of the electrostatic potential and electric field at the protein active site. We also consider the dynamics of displacements of individual residues in the network and the dynamics of distances between pairs of residues. The model is tested against loss spectra of residue displacements and the electrostatic potential and electric field at the heme's iron from all-atom molecular dynamics simulations of three hydrated globular proteins.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available