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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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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: O’Meara, Matthew J., Leaver-Fay, Andrew, Tyka, Mike, Stein, Amelie, Houlihan, Kevin, DiMaio, Frank, Bradley, Philip, Kortemme, Tanja, Baker, David, Snoeyink, Jack, Kuhlman, Brian
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha: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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