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Web application for studying the free energy of binding and protonation states of protein-ligand complexes based on HINT

A public web server performing computational titration at the active site in a protein-ligand complex has been implemented. This calculation is based on the Hydropathic INTeraction (HINT) noncovalent force field. From 3D coordinate data for the protein, ligand and bridging waters (if available), the...

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Main Authors: Bayden, Alexander S., Fornabaio, Micaela, Scarsdale, J. Neel, Kellogg, Glen E.
格式: Artigo
語言:Inglês
出版: 2009
主題:
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC2730983/
https://ncbi.nlm.nih.gov/pubmed/19554265
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-009-9270-7
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