A Simplified Myoglobin Model for Molecular Dynamics Calculations
The Myoglobin active site has been investigated using Molecular dynamics means in order to model its behaviour as gas molecules carrier. The simulations carried out using the Dl_poly package and the Dreiding force field were able to rationalize some of the observed properties of the system and well compared with DFT results.
KeywordsMolecular Dynamics Calculation Heme Group Aromatic Nitrogen Dreiding Force Field Heme System
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