| Autor: |
Makarov, Vladimir A., Andrews, B. Kim, Pettitt, B. Montgomery |
| Zdroj: |
Biopolymers; June 1998, Vol. 45 Issue: 7 p469-478, 10p |
| Abstrakt: |
Using molecular dynamics simulations of fully hydrated proteins and analysis of crystal structures contained in the Protein Data Bank, we develop a transferable set of perpendicular radial distribution functions for water molecules around globular proteins. These universal functions may be used to reconstruct the unique three-dimensional solvent density distribution around every individual protein with a modest error. We discuss potential applications of this solvent treatment in protein x-ray crystallographic refinements and in theoretical modeling. We also present a fast, grid-based algorithm for construction of the perpendicular solvent density distributions. © 1998 John Wiley & Sons, Inc. Biopoly 45: 469478, 1998 |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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