Pregled po projektu: Računalno proučavanje strukture i funkcije proteina (MB: MZOS-098-0982933-2937)
Pronađeno 83 radova
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26.Miličević, Zoran; Mališ, Momir; Marrink, Siewert-Jan; Smith, David M.; Smith, Ana-Sunčana.Water ordering around small hydrophobic solutes in electric fields // The 25th Molecular Modelling Workshop Book of Abstracts
Erlangen, Njemačka, 2011. str. 24-24 (predavanje, sažetak, znanstveni) -
27.Miličević, Zoran; Mališ, Momir; Marrink, Siewert-Jan; Smith, David M.; Smith, Ana-SunčanaThe ordering of water around hydrophobic solutes in electric fields // WATOC Poster Abstracts
Santiago de Compostela, Španjolska, 2011. (poster, sažetak, znanstveni) -
28.Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Zipse, Hendrik; Smith, David M.The Protonation States of Histidines in the Active Site of (6-4) Photolyase // WATOC Poster Abstracts
Santiago de Compostela, Španjolska, 2011. (poster, sažetak, znanstveni) -
29.Smith, David M.; Bucher, Denis; Sandala, Gregory M.; Durbeej, Bo; Radom, LeoThe Activation of Coenzyme B12 // Invited Lectures of the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists
Santiago de Compostela, Španjolska, 2011. str. 220-220 (pozvano predavanje, sažetak, znanstveni) -
30.Dörr, Felipe A.; Kovačević, Borislav; Maksić, Zvonimir B.; Pinto, Ernani; Volmer, Dietrich A.Intriguing Differences in the Gas-Phase Dissociation Behavior of Protonated and Deprotonated Gonyautoxin Epimers // Journal of the American Society for Mass Spectrometry, 22 (2011), 11; 2011-2020 doi:10.1007/s13361-011-0223-8 (međunarodna recenzija, članak, znanstveni)
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31.Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Zipse, Hendrik; Smith, David M.New insights in the protonation states fo active- site histidines in (6-4) photolyase // 25th Molecular Modelling Workshop 2011
Erlangen, Njemačka, 2011. str. 34-34 (predavanje, sažetak, ostalo) -
32.Čondić-Jurkić, KarmenComputational methods in studying catalytic processes // EAM Winter School
Kirchberg am Wagram, Austrija, 2011. (predavanje, neobjavljeni rad, znanstveni) -
33.Barić, Danijela; Kovačević, Borislav; Sandala, Gregory M.; Radom, Leo; Smith, David MatthewGlycerol as a Substrate and Inactivator of B12-dependent Dehydratases - a QM/MM Study // Poster sesion III of the Ninth triennial congress of the World Association of Theoretical and Computational Chemists, Santiago de Compostela
Santiago de Compostela, Španjolska, 2011. str. 1-1 (poster, sažetak, ostalo) -
34.Tomić, Antonija; Abramić, Marija; Špoljarić, Jasminka; Agić, Dejan; Smith, David M.; Tomić, SanjaHuman Dipeptidyl Peptidase III: Insights into Ligand Binding from a Combined Experimental and Computational Approach // Journal of molecular recognition, 24 (2011), 5; 804-814 doi:10.1002/jmr.1115 (međunarodna recenzija, članak, znanstveni)
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35.Babić, Darko; Ćurić, Manda; Smith, David MatthewComputational study of the cyclopalladation mechanism of azobenzene with PdCl2 in N, N-dimethylformamide // Journal of organometallic chemistry, 696 (2011), 3; 661-669 doi:10.1016/j.jorganchem.2010.09.038 (međunarodna recenzija, članak, znanstveni)
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36.Brkljača, Zlatko; Smith, Ana-Sunčana; Smith, David M.Conformational study of Met-enkephalin and its unnatural analogue using molecular dynamics // International Workshop on Modeling, Simulation and Optimization
Erlangen, Njemačka, 2010. str. 1-1 (poster, neobjavljeni rad, znanstveni) -
37.Miličević, Zoran; Smith, David M.; Smith, Ana-SunčanaElectrophoretic mobility of hydrophobic particles // International Workshop on Modeling, Simulation and Optimization
Erlangen, Njemačka, 2010. str. 1-1 (poster, neobjavljeni rad, znanstveni) -
38.Smith, David M.; Kovačević, Borislav; Barić, Danijela; Sandala, Gregory M.; Radom, LeoA QM/MM Insvestigation of Enzymatic Diol Dehydration // From Solid State To BioPhysics V - 'From Physics To Life Sciences'
Cavtat, Hrvatska, 2010. (poster, sažetak, ostalo) -
39.Kovačević, Borislav; Barić, Danijela; Sandala, Gregory M.; Smith, David M.On the mechanism of biological glycerol dehydration using QM/MM techniques // 2010 International Chemical Congress of Pacific Basin Societies
Lahti, 2010. str. TECH-173 (pozvano predavanje, sažetak, znanstveni) -
40.Smith, David M.Insights into the Mechansim of Glycerol Dehydratase through QM/MM calculations // Gordon Research Conference on Computational Chemistry
Les Diablerets, Švicarska, 2010. (predavanje, sažetak, znanstveni) -
41.Brkljača, Zlatko; Smith, David M.Replica-Exchange Molecular Dynamics Studies on Natural and Non-Natural Opioid Peptides // Book of Abstracts, Australia-Croatia Workshop on Antimicrobial Peptides and Summer School in Biophysics PhD Programme: AMP2010 / Juretić, Davor ; Separović, Frances ; Bitunjac, Irena ; Simunić, Juraj (ur.).
Split: Faculy of Science, University of Split, 2010. str. 24-24 (pozvano predavanje, sažetak, znanstveni) -
42.Smith, David M.; Kovačević, Borislav; Barić, Danijela; Sandala, Gregory M.; Radom LeoSubtle Differences with Important Consequences in Enzymatic Diol Dehydration // The 5th Central European Conference – Chemistry towards Biology. Book of Abstracts / Abramić, Marija ; Maksić, Zvonimir ; Salopek-Sondi, Branka ; Tomić, Sanja ; Vianello, Robert (ur.).
Zagreb: Institut Ruđer Bošković, 2010. str. 53-53 (pozvano predavanje, sažetak, znanstveni) -
43.Miličević, Zoran; Smith, David M.; Marrink, Siewert-Jan; Smith, Ana SunčanaThe study of hydrophobic solvation by molecular dynamics simulations // The 24th Molecular Modelling Workshop Book of Abstracts
Erlangen, Njemačka, 2010. str. 14-14 (poster, sažetak, znanstveni) -
44.Čondić-Jurkić, Karmen; Zipse, Hendrik; Carell, Thomas; Smith, David MatthewAn MD and QM/MM Study of the Active Site of (6-4) Photolyase // SFB749 Meeting, Kloster Irsee / Carell, Birgit (ur.).
München: Ludwig-Maximilians-Universitat, 2010. str. 1-1 (poster, sažetak, ostalo) -
45.Smith, David M.Studying Enzymatic Mechanism with QM/MM Techniques: An Application to Glycerol Dehydration // The 24th Molecular Modelling Workshop Book of Abstracts
Erlangen, Njemačka, 2010. str. 28-28 (plenarno, sažetak, znanstveni) -
46.Sandala, Gregory M.; Smith, David M.; Radom, LeoModeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes // Accounts of chemical research, 43 (2010), 5; 642-651 doi:10.1021/ar900260c (međunarodna recenzija, članak, znanstveni)
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47.Parthasarathy, Anutthaman; Buckel, Wolfgang; Smith, David M.On the thermodynamic equilibrium between (R)-2-hydroxyacyl-CoA and 2-enoyl-CoA // The FEBS journal, 277 (2010), 7; 1738-1746 doi:10.1111/j.1742-4658.2010.07597.x (međunarodna recenzija, članak, znanstveni)
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48.Čondić-Jurkić, Karmen; Zipse, Hendrik; Smith, David MatthewA Compound QM/MM Procedure: Comparative Performance on a Pyruvate Formate-Lyase Model System // Journal of computational chemistry, 31 (2010), 5; 1024-1035 doi:10.1002/jcc.21389 (međunarodna recenzija, članak, znanstveni)
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49.Miličević, ZoranProučavanje hidratacije hidrofobnih čestica molekularno dinamičkim simulacijama, 2009., diplomski rad, diplomski, Prirodoslovno-matematički fakultet, Zagreb
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50.Brkljača, ZlatkoSimulacija strukture metionin-enkefalina i njegovog neprirodnog analoga metodom molekulske dinamike, 2009., diplomski rad, diplomski, Prirodoslovno-matematički, Zagreb
