Pronađeno 83 radova, za izraz:
"PROJEKT: (Računalno proučavanje strukture i funkcije proteina (MZOS-098-0982933-2937))"
DODAJ/IZMIJENI OPERATORE PRETRAŽIVANJA
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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)
