Diffusive reaction dynamics on invariant free energy profiles
نویسندگان
چکیده
منابع مشابه
Diffusive reaction dynamics on invariant free energy profiles.
A fundamental problem in the analysis of protein folding and other complex reactions in which the entropy plays an important role is the determination of the activation free energy from experimental measurements or computer simulations. This article shows how to combine minimum-cut-based free energy profiles (F(C)), obtained from equilibrium molecular dynamics simulations, with conventional his...
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by determining spectrometrically the extent of ionization for p-anisyldiphenylmethanol and correlated it with the known pKR+ value (-1.24)37 of p-anisyldiphenylmethyl cation. The ~ K R + values for the monocations and also the values corresponding to the second neutralization of the dications were determined at 25 "C in 50% acetonitrile by means of the UV spectrophotometric method described in ...
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 2008
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.0800228105