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The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design
Conventional protein:ligand crystallographic refinement uses stereochemistry restraints coupled with a rudimentary energy functional to ensure the correct geometry of the model of the macromolecule—along with any bound ligand(s)—within the context of the experimental, X-ray density. These methods ge...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8018927/ https://www.ncbi.nlm.nih.gov/pubmed/33108589 http://dx.doi.org/10.1007/s10822-020-00354-6 |