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Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics
Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by non-optimal force field parameters. Ideally, one would incorporate protein-ligan...
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| Publicat a: | J Phys Chem B |
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| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4664157/ https://ncbi.nlm.nih.gov/pubmed/26181208 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.5b04262 |
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