Title : Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods.

Pub. Date : 2007 Jan-Mar

PMID : 17333483






1 Functional Relationships(s)
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1 The application of the resulting mm QM/MM LR approach to the inhibition of zinc-dependent gelatinase B (matrix metalloproteinase 9) by 28 hydroxamate ligands indicates a significant improvement of descriptive and predictive abilities. hydroxamate matrix metallopeptidase 9 Homo sapiens