Pregled po projektu: Računalno proučavanje strukture i funkcije proteina (MB: MZOS-098-0982933-2937)
Pronađeno 83 radova
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1.Barić, Danijela; Dragičević, Ivan; Kovačević, BorislavCyclopropenimine as a hydrogen bond acceptor— towards the strongest non-phosphorus superbases // Tetrahedron, 70 (2014), 45; 8571-8576 doi:10.1016/j.tet.2014.09.068 (međunarodna recenzija, članak, znanstveni)
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2.Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Smith, David M.Acetylation as a Trigger of Conformational Changes in PFL Catalysis // Summer School "Computational Life Sciences on Open Shell Species", AvH Linkage Programme
Primošten, Hrvatska, 2013. (predavanje, sažetak, znanstveni) -
3.Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Smith, David M.Potential Coupling of Chemical and Conformational Changes in Pyruvate Formate-Lyase During the Catalysis // Summer School "Fundamental Problems in Statistical Physics"
Leuven, Belgija, 2013. (poster, sažetak, znanstveni) -
4.Čondić-Jurkić, KarmenStrategies in the Computational Modelling of Biological Systems: Case Studies with Radical Enzymes, 2013., doktorska disertacija, Naturwissenschaftliche Fakultät, Erlangen, Njemačka
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5.Kögel, Julius F; Oelkers, Benjamin; Kovačević, Borislav; Sundermeyer, JörgA New Synthetic Pathway to the Second and Third Generation of Superbasic Bisphosphazene Proton Sponges : The Run for the Best Chelating Ligand for a Proton // Journal of the American Chemical Society, 35 (2013), 47; 17768-17774 doi:10.1021/ja409760z (međunarodna recenzija, članak, znanstveni)
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6.Hioe, Johnny; Mosch, Marianne; Smith, David M.; Zipse, HendrikDissociation energies of Cα–H bonds in amino acids – a re-examination // RSC Advances, 3 (2013), 12403-12408 doi:10.1039/C3RA42115E (međunarodna recenzija, članak, znanstveni)
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7.Babić, Darko; Kazazić, Saša; Smith, David MatthewKinetics of H/D Exchange by Mass Spectrometry. I. Analysis of a Single Exchange Profile // MATCH : communications in mathematical and in computer chemistry, 70 (2013), 3; 801-827 (međunarodna recenzija, članak, znanstveni)
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8.Barić, Danijela; Dragičević, Ivan; Kovačević, BorislavDesign of Superbasic Guanidines: The Role of Multiple Intramolecular Hydrogen Bonds // Journal of organic chemistry, 78 (2013), 8; 4075-4082 doi:10.1021/jo400396d (međunarodna recenzija, članak, znanstveni)
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9.Stolić, Ivana; Barić, Danijela; Kazazić, Snježana; Bratoš, Igor; Bajić, MiroslavAnaliza fragmentacije difenilamidinskih derivata EDOT-a ESI-MS/MS metodom i DFT računom // 23. hrvatski skup kemičara i kemijskih inženjera : knjiga sažetaka = 23. Croatian meeting of chemists and chemical engineers : book of abstracts / Hadžiev, Andrea ; Blažeković, Zdenko (ur.).
Osijek: HDKI/Kemija u indusriji, 2013. str. 171-171 (poster, domaća recenzija, sažetak, znanstveni) -
10.Babić, Darko; Klein, Douglas J.; Smith, David MatthewStaggered Benzenoid Pairs as Potential Spin Coupling Systems // MATCH : communications in mathematical and in computer chemistry, 69 (2013), 3; 649-676 (međunarodna recenzija, članak, znanstveni)
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11.Smith, David M; Bucher, Denis; Sandala, Gregory M; Durbeej, Bo; Radom, LeoAn Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions // From Solid State To BioPhysics VI - 'From Basic To Life Sciences'
Cavtat, Hrvatska, 2012. (plenarno, sažetak, ostalo) -
12.Smith, David M.; Bucher, Denis; Sandala, Gregory M.; Durbeej, Bo; Radom LeoThe Elusive 5'-Deoxyadenosyl Radical in Coenzyme-B12-Mediated Reactions // BIT's 3rd Annual World DNA and Genome Day / Mei, Xiaodan (ur.).
Dalian, 2012. str. 50-50 (pozvano predavanje, sažetak, znanstveni) -
13.Barić, Danijela; Kovačević, Borislav; Sandala, Gregory, M.; Radom, Leo; Smith, David, M.Sucidal Inactivation of B12-dependent Dehydratases – QM//MM Study // ICPOC 21: Book of Abstracts / Williams, I., Butts, C., Buurma, M., Croft, A. (ur.).
Durham: RSC, IUPAC, 2012. str. B09-B09 (predavanje, međunarodna recenzija, sažetak, znanstveni) -
14.Barić, DanijelaKemija in silico – kako virtualni eksperimenti postaju stvarnost // Dani kemije - knjiga sažetaka / Martinović, A., Talić, S., Mišković, I. (ur.).
Mostar: Fakultet prirodoslovno-matematičkih i odgojnih znanosti Sveučilišta u Mostaru, 2012. str. 17-17 (pozvano predavanje, domaća recenzija, sažetak, znanstveni) -
15.Kovačević, Borislav; Barić, Danijela; Sandala, Gregory; Smith, David M; Radom, LeoQM/MM study of the inactivation of B12-dependent dehydratases by substrate glycerol. // X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications / Miguel Sola (ur.).
Girona: Institut de Quimica Computational, 2012. str. 64-64 (predavanje, međunarodna recenzija, sažetak, znanstveni) -
16.Maksić, Zvonimir; Kovačević, Borislav; Vianello, RobertAdvances in Determining the Absolute Proton Affinities of Neutral Organic Molecules in the Gas Phase and Their Interpretation : A Theoretical Account // Chemical reviews, 112 (2012), 10; 5240-5270 doi:10.1021/cr100458v (međunarodna recenzija, članak, znanstveni)
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17.Kovačević, Borislav; Barić, Danijela; Sandala, Gregory; Smith, David Matthew; Radom, LeoQM/MM study of the inactivation of B12-dependent dehydratases by substrate glycerol. // X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications
Girona, Španjolska, 2012. str. 1-1 (predavanje, sažetak, znanstveni) -
18.Brkljača, Zlatko; Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Smith, David M.Calculation of the CD spectrum of a peptide from its conformational phase space: The case of Met-enkephalin and its unnatural analogue // Journal of chemical theory and computation, 8 (2012), 5; 1694-1705 doi:10.1021/ct200868y (međunarodna recenzija, članak, znanstveni)
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19.Sandala, Greg; Smith, David M.; Radom, LeoTheoretical Studies of Radical Enzymes // Encyclopedia of Radicals in Chemistry, Biology and Materials / Chatgilialoglu, C. ; Studer, A. (ur.).
Chichester: John Wiley & Sons, 2012. str. 1547-1576 -
20.Bucher, Denis; Sandala, Gregory M.; Durbeej, Bo; Radom, Leo; Smith, David MatthewThe Elusive 5'-Deoxyadenosyl Radical in Coenzyme-B12-Mediated Reactions // Journal of the American Chemical Society, 134 (2012), 3; 1591-1599 doi:10.1021/ja207809b (međunarodna recenzija, članak, znanstveni)
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21.Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Zipse, Hendrik; Smith, David M.The Protonation States of the Active-Site Histidines in (6-4) Photolyase // Journal of Chemical Theory and Computation, 8 (2012), 3; 1078-1091 doi:10.1021/ct2005648 (međunarodna recenzija, članak, znanstveni)
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22.Miličević, Zoran; Smith, David M.; Smith, Ana-Sunčana.Water ordering around small hydrophobic particles in electric fields // EAM Winter School 2011
Kirchberg am Wagram, Austrija, 2011. (predavanje, neobjavljeni rad, znanstveni) -
23.Brkljača, Zlatko; Smith, Ana-Sunčana; Smith, David M.Conformational study of small peptides and relation to spectroscopy // EAM Winter School
Kirchberg am Wagram, Austrija, 2011. (predavanje, neobjavljeni rad, znanstveni) -
24.Brkljača, Zlatko; Smith, Ana-Sunčana; Smith, David M.Conformational study of small peptides and its relation to circular dichroism spectroscopy // The 25th Molecular Modelling Workshop Book of Abstracts
Erlangen, Njemačka, 2011. str. 31-31 (predavanje, sažetak, znanstveni) -
25.Brkljača, Zlatko; Smith, Ana-Sunčana; Smith, David M.Conformational study of small peptides and their circular dichroism spectra // WATOC Poster Abstracts
Santiago de Compostela, Španjolska, 2011. (poster, sažetak, znanstveni) -
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
