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Improved estimation of ligand-macromolecule binding affinities by Linear Response approach using a combination of multi-mode MD simulation and QM/MM Methods
Structure-based predictions of binding affinities of ligands binding to proteins by coordination bonds with transition metals, covalent bonds, and bonds involving charge re-distributions are hindered by the absence of proper force fields. This shortcoming affects all methods which use force-field-ba...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2007
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2896052/ https://ncbi.nlm.nih.gov/pubmed/17333483 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-007-9104-4 |
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