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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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| Veröffentlicht in: | J Phys Chem B |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2015
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| Schlagworte: | |
| Online Zugang: | 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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