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Molecular Dynamics and Free Energy Analysis by soharab.cu is a document available to read on EtoBox.
This study presents molecular dynamics simulations of neuraminidase in complex with the inhibitor N-DANA, revealing key interactions and binding affinities through a combined molecular mechanics/continuum solvent model. The analysis indicates that van der Waals forces significantly contribute to the binding free energy, and the perturbation methodology effectively predicts the binding affinities of related inhibitors. The findings suggest that cationic substituents enhance binding through favorable electros
- Author
- soharab.cu
- Language
- EN