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A combined molecular dynamics and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease

Sadegh Kaviani, Mohammad Izadyar, Mohammad Khavani, Mohammad Reza Housaindokht

2020Journal of Molecular Liquids23 citationsDOI

Topics & Concepts

ChemistryNatural bond orbitalMolecular dynamicsDensity functional theoryMoleculeHuman serum albuminQuantum chemistryCovalent bondComputational chemistryQuantum chemicalPhysical chemistryOrganic chemistryBiochemistrySupramolecular chemistryProtein Interaction Studies and Fluorescence AnalysisHemoglobin structure and functionSpectroscopy and Quantum Chemical Studies
A combined molecular dynamics and quantum mechanics study on the interaction of Fe3+ and human serum albumin relevant to iron overload disease | Litcius