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A Combined Covalent-Electrostatic Model of Hydrogen Bonding Improves Structure Prediction with Rosetta
Interactions between polar atoms are challenging to model because at very short ranges they form hydrogen bonds (H-bonds) that are partially covalent in character and exhibit strong orientation preferences; at longer ranges the orientation preferences are lost, but significant electrostatic interact...
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| Publicat a: | J Chem Theory Comput |
|---|---|
| Autors principals: | , , , , , , , , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2015
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4390092/ https://ncbi.nlm.nih.gov/pubmed/25866491 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500864r |
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