期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 4, 期 8, 页码 1378-1385出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct800122x
关键词
-
资金
- Swiss National Science Foundation [PP002-118930]
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.
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