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Article

Hybrid dynamics simulation engine for metalloproteins.

Biophysical journal - 22 Aug 2012

Sparta Manuel, Shirvanyants David, Ding Feng, Dokholyan Nikolay V, Alexandrova Anastassia N

Abstract excerpt

Quality computational description of metalloproteins is a great challenge due to the vast span of time- and lengthscales characteristic of their existence. We present an efficient new method that allows for robust characterization of metalloproteins. It combines quantum mechanical (QM) description of the metal-containing active site, and extensive dynamics of the protein captured by discrete molecular dynamics...

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Identifiers

PMID: 22947938
DOI: 10.1016/j.bpj.2012.06.024
PMCID: PMC3443785

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DMD

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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