Naše delo je usmerjeno v razumevanje nuklearnih kvantnih efektov v bioloških sistemih. Študiramo majhne vodikovo vezane sisteme, encime in receptorje.
Z znanjem, ki ga imamo:
delamo raziskave na področju razumevanja katalitičnega koraka encimov (lipoksigenaza in MAO B),
načrtujemo nove inhibitorje kot analogov prehodnega stanja),
delamo na razumevanju proženja receptorjev (trenutno nihče ne razlikuje a priori med agonisti in anatagonisti),
delamo kvantne izračuni, NMR refinement,
natančne študije modelnih sistemov s kratkimi vodikovih vezi,
v doglednem času bomo z našimi izračuni razlikovali med agonisti in antagonisti.
Vodja projekta:
dr. Janez Mavri
Reference:
PERDAN-PIRKMAJER, Katja, MAVRI, Janez, KRŽAN, Mojca. Histamine (re)uptake by astrocytes : an experimental and computational study. J. mol. model., 2010, letn. 16, št. 6, str. 1151-1158.
PIRC, Gordana, STARE, Jernej, MAVRI, Janez. Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate. J. chem. phys., 2010, vol. 132, v tisku
KAMERLIN, Shina Caroline Lynn, MAVRI, Janez, WARSHEL, Arieh. Examining the case for the effect of barrier compression on tunneling vibrationally enhanced catalysis, calalytic entropy and related issues. FEBS lett.. [Print ed.], 2010, v tisku
JEZIERSKA, Aneta, PANEK, Jaroslaw J., KOLL, Aleksander, MAVRI, Janez. Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system : application to a Mannich base in solid state and in vacuum : [article selected for the Virtual journal of biological physical research (Vol.13, iss. 11, June 1, 2007)]. J. chem. phys., 2007, vol. 126, no. 20, art. no. 205101. .
STARE, Katarina, STARE, Jernej, MAVRI, Janez. Structure and vibrational dynamics of hydrogen bond in hydrogenbissulfate anion in the gas phase and in the solid state : a computational study. J. mol. struct.. [Print ed.], 2007, vol. 844/845, no. 1/3, str. 215-221.