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Umbrella sampling of proton transfer in a creatine–water system.
- Source :
-
Chemical Physics Letters . Apr2014, Vol. 600, p51-55. 5p. - Publication Year :
- 2014
-
Abstract
- Highlights: [•] First principles simulation of prototypical metabolite molecule. [•] Free energy barrier of proton transfer reaction underlying chemical exchange saturation transfer experiments. [•] Spontaneous proton back transfer. [•] Proton readily releases on biological time scales. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 00092614
- Volume :
- 600
- Database :
- Academic Search Index
- Journal :
- Chemical Physics Letters
- Publication Type :
- Academic Journal
- Accession number :
- 95723146
- Full Text :
- https://doi.org/10.1016/j.cplett.2014.03.045