In: ChemBioChem, 2018, vol. 19, no. 9, p. 922–926
In nature, proteins serve as media for long‐distance electron transfer (ET) to carry out redox reactions in distant compartments. This ET occurs either by a single‐step superexchange or through a multi‐step charge hopping process, which uses side chains of amino acids as stepping stones. In this study we demonstrate that Phe can act as a relay amino acid for long‐distance electron...
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In: The Journal of Organic Chemistry, 2011, vol. 76, no. 12, p. 4818–4830
The performance of 250 different computational protocols (combinations of density functionals, basis sets and methods) was assessed on a set of 165 well-established experimental ¹H–¹H nuclear coupling constants (JH–H) from 65 molecules spanning a wide range of “chemical space”. Thereby we found that, if one uses core-augmented basis sets and allows for linear scaling...
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In: The Journal of Organic Chemistry, 2009, vol. 74, no. 11, p. 4017–4023
The purpose of this paper is to convince practitioners of ¹H NMR spectroscopy to consider simple quantum chemical calculations as a viable option to aid them in the assignment of their spectra. To this end, it is demonstrated, on a test set of 80 conformationally stable molecules of various kinds carrying different functional groups, that, in contrast to what is claimed in the literature, large...
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