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Development of a ReaxFF Reactive Force Field for Glycine and Application to Solvent Effect and Tautomerization

Tautomerization of amino acids between the neutral form (NF) and the zwitterionic form (ZW) in water has been extensively studied, often using glycine as a model to understand this fundamental process. In spite of many advanced studies, the tautomerization reaction remains poorly understood because...

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Autori principali: Rahaman, Obaidur, van Duin, Adri C.T., Goddard, William A., Doren, Douglas J.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2010
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3042430/
https://ncbi.nlm.nih.gov/pubmed/21166434
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp108642r
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