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Modeling heme proteins using atomistic simulations
Physical Chemistry, Chemical Physics - PCCP
Heme proteins are found in all living organisms, and perform a wide variety of tasks ranging from electron transport, to the oxidation of organic compounds, to the sensing and transport of small molecules. In this work we review the application of classical and quantum-mechanical atomistic simulation tools to the investigation of several relevant issues in heme proteins chemistry: (i) conformational analysis, ligand migration, and solvation effects studied using classical molecular dynamicsdoi:10.1039/b611741b pmid:17149482 fatcat:kl7dgc7nzbg43kxhoyrofq23hm