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BioMed Research International
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2013
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Article
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Tab 3
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Research Article
Novel Natural Structure Corrector of ApoE4 for Checking Alzheimer’s Disease: Benefits from High Throughput Screening and Molecular Dynamics Simulations
Table 3
Molecular interactions present in pre- and post-MD simulated IAH-bound ApoE4 complexes.
ApoE4-IAH complex
Residues participating in hydrogen bonding
Residues governing hydrophobic contacts
Hydrogen bond length
Pre-MD
Arg-61
Asp-65
Glu-109
Met-64
3.28, 2.73
2.71
2.49
Post-MD
Met-64
Gly-105
Glu-109
Arg-61, Asp-65, Met-68, Arg-112
2.98
3.14
3.08