Relative pK(sub a) values from first-principles molecular dynamics: The case of histidine deprotonation

Article Abstract:

A novel application of the Car-Parrinello molecular dynamics method is presented to the problem of relative pK(sub 1) determination. By integrating the potentials of mean force for the deprotonation of histidine and for a reference reaction, autodissociation of water, pK(sub a) value of 6.8 is obtained, which is in good agreement with the experimental estimate of 6.1.

Histidine

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Electronic states at the water/air interface

Article Abstract:

The electronic solvation at the water/air interface using combined path integral molecular dynamics simulation techniques are analyzed. The results suggest that surface polarization fluctuations at the water/air interface are strong enough to promote a considerable extent of spatial localization of the excess electrons.

Atomic properties

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