Topologically Based Multipolar Reconstruction of Electrostatic Interactions in Multiscale Simulations of Proteins.
J Chem Theory Comput
; 4(8): 1378-85, 2008 Aug.
Article
in En
| MEDLINE
| ID: mdl-26631713
ABSTRACT
We present a new method to incorporate electrostatic interactions in coarse-grained representations of proteins. The model is based on a topologically reconstructed multipolar expansion of the all-atom centers of charge, specifically of the backbone dipoles and the polar or charged side chains. The reliability of the model is checked by studying different test cases, namely protein-cofactor/substrate interactions, protein large conformational changes, and protein-protein complexes. In all cases, the model quantitatively reproduces the all-atom electrostatic field in both a static and a dynamic framework. The model is of general applicability and can be used to improve both full coarse-grained simulations and hybrid all-atom/coarse-grained multiscale approaches.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
J Chem Theory Comput
Year:
2008
Type:
Article