We formulate a simple solvation potential based on a coarsed-grained representation of amino acids with two spheres modeling the C-alpha atom and an effective side-chain centroid. The potential relies on a new method for estimating the buried area of residues, based on counting the effective number of burying neighbors in a suitable way. This latter quantity shows a good correlation with the buried area of residues computed from all atom crystallographic structures. We check the discriminatory power of the solvation potential alone to identify the native fold of a protein from a set of decoys and show the potential to be considerably selective.
Titolo: | Simple solvation potential for coarse-grained models of proteins |
Autori: | |
Data di pubblicazione: | 2007 |
Rivista: | |
Abstract: | We formulate a simple solvation potential based on a coarsed-grained representation of amino acids with two spheres modeling the C-alpha atom and an effective side-chain centroid. The potential relies on a new method for estimating the buried area of residues, based on counting the effective number of burying neighbors in a suitable way. This latter quantity shows a good correlation with the buried area of residues computed from all atom crystallographic structures. We check the discriminatory power of the solvation potential alone to identify the native fold of a protein from a set of decoys and show the potential to be considerably selective. |
Handle: | http://hdl.handle.net/11577/2437845 |
Appare nelle tipologie: | 01.01 - Articolo in rivista |