Letno poročilo 2005

med eksperimentalno in izra~unano bariero
potrjuje pravilnost predpostavljenega mehanizma.
- Napravili smo vibracijsko analizo za OH na~in
nihanja v substituiranih fenolih. Potencialno
funkcijo smo dobili s kvantno kemijskimi metodami
na visokem nivoju teorije. Vibracijsko
Schroedingerjevo ena~bo smo re{evali numeri~no.
Razlike med vibracijskimi nivoji se
odli~no ujemajo z eksperimentalnim vibracijskim
spektrom.
- Z uporabo metodologije virtualnega re{etanja
in NMR spektroskopije smo potrdili vezavo
2-aminobenzimidazolnega in indolin-2-onskega
fragmenta na N-terminalni konec DNA
giraze B, kar je omogo~ilo nadaljnjo optimizacijo
inhibitorjev DNA giraze.
- [tudirali smo mutabilnost poliadeninskih zaporedij
v ~love{kem genomu. Pokazali smo,
da je mutabilnost poliadeninov v podro~jih,
ki so bogata z geni, nekoliko ni`ja, kot v predelih,
kjer je gostota genov pod povpre~jem.
SLIKA 2:
Danes so poznana celotna genomska zaporedja
{tevilnih organizmov. Z njihovo primerjavo dobimo
vpogled v evolucijske procese na molekulski ravni .
Laboratorij za molekularno modeliranje in NMR spektroskopijo
Laboratory for Molecular Modelling and NMR Spectroscopy
methods in conjunction with various solvation
models. Good agreement between the
calculated and experimental activation free
energy was found, confirming the validity of
the proposed reaction mechanism.
- Vibrational analysis of the OH stretching vibration
in substituted phenols was performed.
Potential energy function was obtained
by high level quantum calculations.
The vibrational Schroedinger equation was
solved and the differences between the eigenvalues
were comapred with the experimental
vibrational spectrum. Good agreement
betwene the theory and exprimental
values was found.
- Using the tools of virtual screening and NMR
spectroscopy we identified the binding of 2aminobenzimidazole
and indolin-2-on fragments
to the N-terminal fragment of DNA
gyrase B what enabled further optimization
of DNA inhibitors.
FIGURE 2:
Today several entire genomes are known. By comparing
their sequences it is possible to get insight
into the basic processes of molecular evolution.
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