期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 136, 期 9, 页码 3542-3552出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja4116617
关键词
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资金
- Ministerio de Economia y Competitividad [CTQ2011-24292]
- Generalitat de Catalunya [2009SGR409]
- Secretaria d'Universitats i Recerca (SUR) of the Departament d'Economia i Coneixement (DEC) of the Generalitat de Catalunya
- European Social Fund (ESF)
- FI-DGR program
For a long time, low-barrier hydrogen bonds (LBHBs) have been proposed to exist in many enzymes and to play an important role in their catalytic function, but the proof of their existence has been elusive. The transient formation of an LBHB in a protein system has been detected for the first time using neutron diffraction techniques on a photoactive yellow protein (PYP) crystal in a study published in 2009 (Yamaguchi, S.; et al. Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 440-444). However, very recent theoretical studies based on electronic structure calculations and NMR resonance experiments on PYP in solution (Saito, K.; et al. Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 167-172) strongly indicate that there is not such an LBHB. By means of electronic structure calculations combined with the solution of the nuclear Schrodinger equation, we analyze here under which conditions an LBHB can exist in PYP, thus leading to a more reasonable and conciliating understanding of the above-mentioned studies.
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