We present a new approach for studying proton dynamics of a short hydrogen bond based on snapshot structures taken from CPMD trajectory, calculation of proton potentials, and solving of the vibrational Schrödinger equation for each snapshot. The so obtained contour of the OH stretching band is in good agreement with the experimental infrared spectrum. The free energy profile is of the single-well type and features a broad and shallow minimum near the center of the hydrogen bond, allowing for frequent proton jumps. The methodology is promising for potential use in computational enzymology.
COBISS.SI-ID: 4420122
Kinetične študije neonatalnih podganjih strocitov smo nadgradili s kvantno kemijskimi študijami pKa vrednosti histamina z metodo Langevinovih dipolov. Rezultati kažejo, da je transport histamina povezan z vsaj dvema transportnima procesoma. Prvi je pasivna difuzija, drugi pa aktven proces, mediiran z ATP. Pokaziali smo tudi, da so protonacijska stanja histamina odvisna od polarnosti okolice.
COBISS.SI-ID: 4319258