Pregled po projektu: Računalna rješenja u bioznanostima: Značaj savitljivosti molekula (CompSoLS-MolFlex) (MB: IP-2013-11-8238)
Pronađeno 22 radova
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1.Usenik, Andrea; Leko, Katarina; Hanževački, Marko; Brkljača, Zlatko; Pičuljan, Katarina; Petrović Peroković, Vesna; Car, Željka; Ribić, Rosana; Požar, JosipMelting Down the Iceberg Model: Hydrophobic Cavities and (Sweetened) Alcohols // Adriatic NMR Conference : book of abstracts / Bregović, Nikola ; Namjesnik, Danijel ; Novak, Predrag ; Parlov Vuković, Jelena (ur.).
Zagreb: Department of Chemistry Faculty of Science, University of Zagreb, 2020. str. 24-24 (pozvano predavanje, sažetak, znanstveni) -
2.Stepić, Robert; Jurković, Lara; Klementyeva, Ksenia; Ukrainczyk, Marko; Gredičak, Matija; Smith, David M.; Kralj, Damir; Smith, Ana- SunčanaAdsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment // Crystal growth & design, 20 (2020), 5; 2853-2859 doi:10.1021/acs.cgd.0c00061 (međunarodna recenzija, članak, znanstveni)
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3.Bilić, Luka; Barić, Danijela; Banhatti, Radha Dilip; Smith, David Matthew; Kovačević, BorislavAnalysis of glycerol binding within the active site of B12‐dependent diol dehydratase; implications for catalysis and inhibition // 26th Croatian meeting of chemists & chemical engineers (HSKIKI)
Šibenik, Hrvatska, 2019. (predavanje, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
4.Bilić, Luka; Barić , Danijela; Banhatti, Radha Dilip; Smith, David Matthew; Kovačević, BorislavThe Role of Enzyme Dynamics in Understanding of Suicidal Inactivation of B12-dependent Diol Dehydratase // 2nd Mini symposium on radical enzymes
Zagreb, Hrvatska, 2019. (predavanje, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
5.Bilić, Luka; Barić, Danijela; Banhatti, Radha Dilip; Smith, David Matthew; Kovačević, BorislavComputational study of glycerol binding within the active site of coenzyme B12-dependent diol dehydratase // Computational Chemistry Day2019
Zagreb, Hrvatska, 2019. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
6.Hanževački, Marko; Čondić‐Jurkić, Karmen; Banhatti, Radha Dilip; Smith, Ana‐Sunčana; Smith, David M.The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate‐Lyase // Chemistry : a European journal, 25 (2019), 37; 8741-8753 doi:10.1002/chem.201900663 (međunarodna recenzija, članak, znanstveni)
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7.Hanževački, Marko; Banhatti, Radha Dilip; Čondić-Jurkić, Karmen; Smith, Ana-Sunčana; Smith, David M.Exploring reactive conformations of coenzyme a during binding and unbinding to pyruvate formate–lyase // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 123 (2019), 43; 9345-9356 doi:10.1021/acs.jpca.9b06913 (međunarodna recenzija, članak, znanstveni)
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8.Babić, Darko; Kazazić, Saša; Smith, David MatthewResolution of protein hydrogen/deuterium exchange by fitting amide exchange probabilities to the peptide isotopic envelopes // RCM. Rapid communications in mass spectrometry, 33 (2019), 15; 1248-1257 doi:10.1002/rcm.8460 (međunarodna recenzija, članak, znanstveni)
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9.Bilić, Luka; Barić, Danijela; Banhatti, Radha Dilip; Smith, David M.; Kovačević, BorislavComputational Study of Glycerol Binding within the Active Site of Coenzyme B12-Dependent Diol Dehydratase // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 123 (2019), 29; 6178-6187 doi:10.1021/acs.jpcb.9b04071 (međunarodna recenzija, članak, znanstveni)
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10.Vučemilović-Alagić, Nataša; Banhatti, Radha D.; Stepić, Robert; Wick, Christian Rainer; Berger, Daniel; Gaimann, Mario U.; Baer, Andreas; Harting, Jens; Smith, David Matthew; Smith, Ana-SunčanaInsights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces // Journal of colloid and interface science, 553 (2019), 350-363 doi:10.1016/j.jcis.2019.06.017 (međunarodna recenzija, članak, znanstveni)
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11.Stepić, Robert; Wick, Christian R.; Strobel, Vinzent; Berger, Daniel; Vučemilović-Alagić, Nataša; Haumann, Marco; Wasserscheid, Peter; Smith, Ana Sunčana; Smith, David M.Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium-Based Catalysts: A Computational and Experimental Study // Angewandte Chemie. International edition, 58 (2019), 3; 741-745 doi:10.1002/anie.201811627 (međunarodna recenzija, članak, znanstveni)
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12.Janeš, Josip Augustin; Stumpf, Henning; Schmidt, Daniel; Seifert, Udo; Smith, Ana SunčanaStatistical Mechanics of an Elastically Pinned Membrane: Static Profile and Correlations // Biophysical journal, 116 (2019), 2; 283-295 doi:10.1016/j.bpj.2018.12.003 (međunarodna recenzija, članak, znanstveni)
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13.Bilić, Luka; Tomin, Marko; Barić, Danijela; Kovačević, Boris; Smith, David MatthewMD and DFT study of glycerol binding in B12-dependent diol dehydratase // Computational Chemistry Day 2018 / Babić, Darko ; Barić, Danijela ; Cvitaš, Marko ; Despotović, Ines ; Došlić, Nađa ; Hanževački, Marko ; Hrenar, Tomica ; Kovačević, Borislav ; Ljubić, Ivan ; Mihalić, Zlatko ; Vianello, Robert (ur.).
Zagreb: Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2018. str. 25-25 (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
14.Wick, Christian R.; Smith, David M.Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost- Quality Balance // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 122 (2018), 6; 1747-1755 doi:10.1021/acs.jpca.7b11798 (međunarodna recenzija, članak, znanstveni)
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15.Kovačević, Borislav; Barić, Danijela; Babić, Darko; Bilić, Luka; Hanževački, Marko; Sandala, Gregory M.; Radom, Leo; Smith, David M.Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12 // Journal of the American Chemical Society, 140 (2018), 27; 8487-8496 doi:10.1021/jacs.8b03109 (međunarodna recenzija, članak, znanstveni)
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16.Bilić, Luka; Tomin, Marko; Barić, Danijela; Kovačević, Borislav; Smith, David MatthewMD and DFT study of glycerol binding in B12-dependent diol dehydratase // AMBER Molecular Dynamics workshop 2018 i Spring School in Computational Chemistry 2018 @ CSC
Espoo, Finska; Haifa, Izrael, 2018. (poster, neobjavljeni rad, znanstveni) -
17.Bilić, Luka; Barić, Danijela; Sandala, M. Gregory; Radom, Leo; Kovačević, BorislavQM/MM study of the inactivation of the B12-dependent dehydratases by substrate glycerol // International Congress Engineering of Advanced Materials (ICEAM)
Erlangen, Njemačka, 2017. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
18.Mališ, Momir; Novak, Jurica; Zgrablić, Goran; Parmigiani, Fulvio; Došlić, NađaMechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents // Physical chemistry chemical physics, 19 (2017), 38; 25970-25978 doi:10.1039/C7CP03293E (međunarodna recenzija, članak, znanstveni)
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19.Babić, Darko; Smith, David M.Localization improvement of deuterium uptake in hydrogen/deuterium exchange in proteins // Journal of chemometrics, 31 (2017), 3; e2876-1 doi:10.1002/cem.2876 (međunarodna recenzija, članak, znanstveni)
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20.Prlj, Antonio; Došlić, Nađa; Corminboeuf, ClémenceHow does tetraphenylethylene relax from its excited states? // PCCP. Physical chemistry chemical physics, 17 (2016), 11606-11609 doi:10.1039/C5CP04546K (međunarodna recenzija, članak, znanstveni)
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21.Grebenar, JelenaEnergije disocijacije veza u alkoholima, 2015., diplomski rad, diplomski, Fakultet prirodoslovno-matematičkih i odgojnih znanosti, Mostar, BiH
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22.Dragičević, Ivan; Barić, Danijela; Kovačević, Borislav; Golding, Bernard T.; Smith, David MatthewNon-enzymatic Ribonucleotide Reduction in the Prebiotic Context // Chemistry : a European journal, 21 (2015), 16; 6132-6143 doi:10.1002/chem.201405741 (međunarodna recenzija, članak, znanstveni)
