http://www.cnr.it/ontology/cnr/individuo/prodotto/ID3404
Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins (Articolo in rivista)
- Type
- Label
- Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins (Articolo in rivista) (literal)
- Anno
- 2008-01-01T00:00:00+01:00 (literal)
- Alternative label
Cascella, M; Neri, MA; Carloni, P; Dal Peraro, M (2008)
Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins
in Journal of chemical theory and computation
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Cascella, M; Neri, MA; Carloni, P; Dal Peraro, M (literal)
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- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- \"[Cascella, Michele; Neri, Marilisa A.] Ecole Polytech Fed Lausanne, Lab Computat Chem & Biochem, CH-1015 Lausanne, Switzerland; [Dal Peraro, Matteo] Ecole Polytech Fed Lausanne, Lab Biomol Modeling, CH-1015 Lausanne, Switzerland; [Carloni, Paolo] Scuola Int Super Studi Avanzati, SISSA, I-34014 Trieste, Italy; [Carloni, Paolo] CNR INFM DEM0CRIT0S, I-34014 Trieste, Italy; [Carloni, Paolo] Italian Inst Technol, Genoa, Italy (literal)
- Titolo
- Topologically based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins (literal)
- 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. (literal)
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