L01 Laboratory for Biocomputing and Bioinformatics
L01 Laboratory for Biocomputing and Bioinformatics is involved in molecular simulations of various systems of biological and technological interest, computer-assisted molecular design and bioinformatics.
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News
EJOC Cover | EVB Winter school | ||
A team of researchers from Laboratory of Biocomputing and Bioinformatics has published an article about irreversible inhibition of monoamine oxidase B in Eur. J. Org. Chem., which was chosen for the cover of the corresponding issue. |
| We hosted a 30-hour EVB (empirical valence bond) winter school during the 26th and 29th of October, led by S.C. Lynn Kamerlin from Uppsala University. The focus of the school was primarily the use of EVB in computational enzymology and its various applications to enzyme mechanisms. |
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Latest Publications
BRVAR, Matjaž, PERDIH, Andrej, HODNIK, Vesna, RENKO, Miha, ANDERLUH, Gregor, JERALA, Roman, ŠOLMAJER, Tomaž. In silico discovery and biophysical evaluation of novel 5-(2-hydroxybenzylidene) rhodanine inhibitors of DNA gyrase B. Bioorg. med. chem.. [Print ed.], 2012, str. [1-11]., doi: 10.1016/j.bmc.2012.02.052. [COBISS.SI-ID 4919578] Full Article.
PERDIH, Andrej, SOLLNER DOLENC, Marija. Recent advances in the synthesis of unnatural [alpha]-amino acids - an updated version. Curr. org. chem., 2011, vol. 15, no. 22, str. 3750-3799. [COBISS.SI-ID 3129713] Full Article.
BORŠTNAR, Rok, REPIČ, Matej, KRŽAN, Mojca, MAVRI, Janez, VIANELLO, Robert. Irreversible inhibition of monoamine oxidase B by the antiparkinsonian medicines rasagiline and selegiline : a computational study. European journal of organic chemistry, 2011, 16 str., ilustr., doi: 10.1002/ejoc.201100873. [COBISS.SI-ID 4788506] Full Article.
MINOVSKI, Nikola, JEZIERSKA-MAZZARELLO, Aneta, VRAČKO, Marjan, ŠOLMAJER, Tomaž. Investigation of 6-fluoroquinolones activity against Mycobacterium tuberculosis using theoretical molecular descriptors : a case study. Cent. Eur. J. Chem. (Print), 2011, vol. 9, no. 5, pp. 855-866, ilustr., doi: 10.2478/s11532-011-0071-1. Full article.
MINOVSKI, Nikola, PERDIH, Andrej, ŠOLMAJER, Tom, Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment. J. Mol. Model., 2011, doi: 10.1007/s00894-011-1179-0 Full article.
STARE, Jernej, MAVRI, Janez, GRDADOLNIK, Jože, ZIDAR, Jernej, MAKSIĆ Zvonimir B., VIANELLO Robert, Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car-Parrinello Molecular Dynamics and Vibrational Spectroscopy Study. J. Phys. Chem. B, 2011, vol. 115, no. 19, pp. 5999-6010. Full Article.
KRŽAN, Andrej, MAVRI, Janez. Atomic volume as a descriptor for carbon electronic structure and stability. J. Org. Chem, 2011, vol. 76, no. 6, pp. 1891-1893. Full Article.
MINOVSKI, Nikola, VRAČKO, Marjan, ŠOLMAJER, Tomaž. Quantitative structure-activity relationship study of antitubercular fluoroquinolones. Molecular diversity, 2011, vol. 15, no. 2, pp. 417-426. Full Article.
ZIDAR, Jernej, MERZEL, Franci. Probing amyloid-beta fibril stability by increasing ionic strengths. J. phys. chem., B Condens. mater. surf. interfaces biophys., 2011, vol. 115, no. 9, pp. 2075-2081. Full Article.
BILIŠKOV, Nikola, KOJIĆ-PRODIĆ, Biserka, MALI, Gregor, MOLČANOV, Krešimir, STARE, Jernej. A partial proton transfer in hydrogen bond O-H [times] [times] [times] O in crystals of anhydrous potassium and rubidium complex chloranilates. J. phys. chem., A Mol. spectrosc. kinet. environ. gen. theory, 2011, vol. 115, no. 14, pp. 3154-3166. Full Article.
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., 2010, vol. 584, no. 13, pp. 2759-2766. Full Article.
PERDIH, Andrej, KOTNIK, Miha, OBLAK, Marko, ŠOLMAJER, Tomaž. Uporaba Računalniške Kemije pri Načrtovanju in Iskanju Novih Spojin Vodnic - The Use of Computational Chemistry in the Design and Screening of Novel Lead Compounds. Farm. Vestn., 2010, let. 61, no. 4, pp. 195-202. Full Article.
