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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Bibliografiska uppgifter
I publikationen:J Chem Theory Comput
Huvudupphovsmän: 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
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2015
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Article
Länkar: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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