Pregled po CROSBI profilu: David Matthew Smith (CROSBI Profil: 26953, MBZ: 260506)
Pronađeno 148 radova
Prikaz po CROSBI kategorijama
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1.The 3rd Adriatic Meeting on Computational Solutions in Life Sciences : book of abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.). Zagreb: Institute of Computational Life Sciences (ICLS), 2009 (zbornik)
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2.The 2nd Opatija Meeting on Computational Solutions in Life Sciences : book of abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.). Zagreb: Institute of Computational Life Sciences (ICLS), 2007 (zbornik)
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1.Theoretical 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 -
1.Improving the Performance of Supported Ionic Liquid Phase Catalysts for the Ultra-Low-Temperature Water Gas Shift Reaction Using Organic Salt Additives // ACS Catalysis, 12 (2022), 9; 5661-5672 doi:10.1021/acscatal.1c05979 (međunarodna recenzija, članak, znanstveni)
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2.Mass Spectrometric Quantification of Volatile Compounds Released by Fresh Atlantic Salmon Stored at 4 °C under Modified Atmosphere Packaging and Vacuum Packaging for up to 16 Days // ACS Food Science and Technology, 2 (2021), 3; 400-414 doi:10.1021/acsfoodscitech.1c00259 (međunarodna recenzija, članak, znanstveni)
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3.An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks // Journal of chemical theory and computation, 17 (2021), 10; 6449-6457 doi:10.1021/acs.jctc.1c00423 (međunarodna recenzija, članak, znanstveni)
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4.Glycerol as a Substrate and Inactivator of Coenzyme B12‐Dependent Diol Dehydratase // Chemistry : a European journal, 27 (2021), 29; 7930-7941 doi:10.1002/chem.202100416 (međunarodna recenzija, članak, znanstveni)
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5.Adsorption 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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6.Cu carbonyls enhance the performance of Ru-based SILP water–gas shift catalysts: a combined in situ DRIFTS and DFT study // Catalysis Science & Technology, 10 (2020), 1; 252-262 doi:10.1039/c9cy01852b (međunarodna recenzija, članak, znanstveni)
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7.Structural Characterization of an Ionic Liquid in bulk and in nano-confined environment using data from MD simulations // Data in brief, 28 (2020), 104794, 11 doi:10.1016/j.dib.2019.104794 (međunarodna recenzija, članak, znanstveni)
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8.Improving the performance of supported ionic liquid phase (SILP) catalysts for the ultra-low-temperature water-gas shift reaction using metal salt additives // Green chemistry, 21 (2019), 18; 5008-5018 doi:10.1039/c9gc02153a (međunarodna recenzija, članak, znanstveni)
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9.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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10.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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11.Resolution 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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12.Computational 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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13.Insights 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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14.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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15.Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions // Journal of molecular liquids, 282 (2019), 303-315 doi:10.1016/j.molliq.2019.02.055 (međunarodna recenzija, članak, znanstveni)
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16.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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17.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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18.Dynamic equilibria in supported ionic liquid phase (SILP) catalysis: in situ IR spectroscopy identifies [Ru(CO)xCly]n species in water gas shift catalysis // Catalysis Science & Technology, 8 (2018), 344-357 doi:10.1039/C7CY02199B (međunarodna recenzija, članak, znanstveni)
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19.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.A computational study of the chlorination and hydroxylation of amines by hypochlorous acid // Organic & biomolecular chemistry, 13 (2015), 48; 11740-11752 doi:10.1039/C5OB01823D (međunarodna recenzija, članak, znanstveni)
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21.Non-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)
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22.Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics // Journal of molecular modeling, 20 (2014), 2359-1 doi:10.1007/s00894-014-2359-5 (međunarodna recenzija, članak, znanstveni)
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23.Rhodomyrtals A–D, four unusual phloroglucinolsesquiterpene adducts from Rhodomyrtus psidioides // RSC Advances, 4 (2014), 26; 13514-13517 doi:10.1039/c4ra00154k (međunarodna recenzija, pismo, znanstveni)
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24.Calculating CD Spectra of Flexible Peptides : An Assessment of TD-DFT Functionals // Journal of chemical theory and computation, 10 (2014), 8; 3270-3279 doi:10.1021/ct500071t (međunarodna recenzija, članak, znanstveni)
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25.Kinetics 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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26.Staggered 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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27.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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28.The 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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29.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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30.Human 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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31.Computational 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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32.Modeling 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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33.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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34.A 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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35.On the Importance of Ribose Orientation in the Substrate Activation of the Coenzyme B12-Dependent Mutases // Chemistry - A European Journal, 15 (2009), 34; 8578-8585 doi:10.1002/chem.200901002 (međunarodna recenzija, članak, znanstveni)
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36.On the Reaction of Glycerol Dehydratase with But-3-ene-1, 2-diol // Chemistry : a European journal, 15 (2009), 19; 4865-4873 doi:10.1002/chem.200802640 (međunarodna recenzija, članak, znanstveni)
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37.The Carbon-Skeleton Rearrangement in Tropane Alkaloid Biosynthesis // Journal of the American Chemical Society, 130 (2008), 32; 10684-10690 doi:10.1021/ja801869a (međunarodna recenzija, članak, znanstveni)
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38.The Nature of Glycine and its alpha-Carbon Radical in Aqueous Solution: A Theoretical Investigation // Journal of chemical theory and computation, 4 (2008), 10; 1788-1794 doi:10.1021/ct8002942 (međunarodna recenzija, članak, znanstveni)
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39.On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase // Journal of computational chemistry, 29 (2008), 14; 2425-2433 doi:10.1002/jcc.20984 (međunarodna recenzija, članak, znanstveni)
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40.Estimating the pi-bond energies and the stabilities of oxy-substituted carbocations // Journal of Molecular Structure - Theochem, 811 (2007), 1-3; 355-359 (međunarodna recenzija, članak, znanstveni)
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41.Toward an Improved Understanding of the Glutamate Mutase System // Journal of the American Chemical Society, 129 (2007), 6; 1623-1633 (međunarodna recenzija, članak, znanstveni)
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42.In Search of Radical Intermediates in the Reactions Catalyzed by Lysine 2, 3-Aminomutase and Lysine 5, 6-Aminomutase // Journal of the American Chemical Society, 128 (2006), 16004-16005 (međunarodna recenzija, članak, znanstveni)
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43.Insight into the Hydrogen Abstraction Reactions of Diol Dehydratase: Relevance to the Catalytic Mechanism and Suicide Inactivation. // Journal of the American Chemical Society, 128 (2006), 3433-3444 (međunarodna recenzija, članak, znanstveni)
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44.Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures // Molecular Physics, 104 (2006), 777-794 (međunarodna recenzija, članak, znanstveni)
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45.Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase // Journal of the American Chemical Society, 127 (2005), 8856-8864 (međunarodna recenzija, članak, znanstveni)
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46.Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism // Journal of the American Chemical Society, 126 (2004), 12206-12207 (međunarodna recenzija, članak, znanstveni)
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47.The unusual bifunctional catalysis of epimerization and desaturation by carbapenem synthase // Journal of the American Chemical Society, 126 (2004), 9932-9933 (međunarodna recenzija, članak, znanstveni)
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48.Deprotonation of Enoxy Radicals: Theoretical Validation of a 50-Year-Old Mechanistic Proposal // Angewandte Chemie. International edition, 42 (2003), 16; 1867-1870 doi:10.1002/anie.200250502 (međunarodna recenzija, članak, znanstveni)
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49.In Pursuit of the Elusive Bond-stretch Isomers by Ab Initio Methods - Benzocyclobutadiene, Benzo[1, 2:4, 5]dicyclobutadiene and Some Related Substituted Systems // The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 107 (2003), 48; 10396-10405 (međunarodna recenzija, članak, znanstveni)
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50.Understanding the Mechanism of Action of B12-Dependent Ethanolamine Ammonia-Lyase: Synergistic Interactions at Play // Journal of the American Chemical Society, 124 (2002), 47; 14054-14065 doi:10.1021/ja027579g (međunarodna recenzija, članak, znanstveni)
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51.Designing Aryl Cations for Direct Observation in Solution : Ab Initio MO Calculations of UV Spectra // Journal of the Chemical Society-Perkin Tansactions 2, 5 (2002), 906-913 (međunarodna recenzija, članak, znanstveni)
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52.Interconversion of (S)-glutamate and (2S, 3S)-3-methylaspartate: A distinctive B-12-dependent carbon-skeleton rearrangement // Journal of the American Chemical Society, 123 (2001), 33; 7963-7972 doi:10.1021/ja004246f (međunarodna recenzija, članak, znanstveni)
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53.A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C−H···N Hydrogen Bonds // The Journal of Physical Chemistry A, 105 (2001), 38; 8718-8726 doi:10.1021/jp011087t (međunarodna recenzija, članak, znanstveni)
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54.Catalysis by Mutants of Methylmalonyl-CoA Mutase: A Theoretical Rationalization for a Change in the Rate-Determining Step // ChemBioChem, 2 (2001), 12; 919-922 doi:10.1002/1439-7633(20011203)2:12<919::aid-cbic919>3.0.co ; 2-6 (međunarodna recenzija, članak, znanstveni)
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55.Towards multireference equivalents of the G2 and G3 methods // The Journal of Chemical Physics, 115 (2001), 19; 8758-8772 doi:10.1063/1.1411998 (međunarodna recenzija, članak, znanstveni)
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56.On the Correlation Energy Features in Planar Heteroatomic Molecular Systems // Journal of Chemical Physics, 115 (2001), 8; 3474-3483 (međunarodna recenzija, članak, znanstveni)
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57.The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules // Chemical physics, 269 (2001), 1/3; 11-28 doi:10.1016/S0301-0104(01)00367-6 (međunarodna recenzija, članak, znanstveni)
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58.How B-6 helps B-12: The roles of B-6, B-12, and the enzymes in aminomutase-catalyzed reactions // Journal of the American Chemical Society, 122 (2000), 41; 10208-10209 doi:10.1021/ja001651y (međunarodna recenzija, članak, znanstveni)
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59.Understanding the mechanism of B-12-dependent methylmalonyl-CoA mutase: Partial proton transfer in action // Journal of the American Chemical Society, 121 (1999), 40; 9388-9399 doi:10.1021/ja991649a (međunarodna recenzija, članak, znanstveni)
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60.Toward a consistent mechanism for diol dehydratase catalyzed reactions: An application of the partial-proton-transfer concept // Journal of the American Chemical Society, 121 (1999), 24; 5700-5704 doi:10.1021/ja990209g (međunarodna recenzija, članak, znanstveni)
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61.Facilitation of enzyme-catalyzed reactions by partial proton transfer: Application to coenzyme-B-12-dependent methylmalonyl-CoA mutase // Journal of the American Chemical Society, 121 (1999), 6; 1383-1384 doi:10.1021/ja983512a (međunarodna recenzija, članak, znanstveni)
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62.On the mechanism of action of vitamin B-12: Theoretical studies of the 2-methyleneglutarate mutase catalyzed rearrangement // Journal of the American Chemical Society, 121 (1999), 5; 1037-1044 doi:10.1021/ja9827245 (međunarodna recenzija, članak, znanstveni)
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63.Ring opening of the cyclopropylcarbinyl radical and its N- and O-substituted analogues. A theoretical examination of very fast unimolecular reactions // Journal of the American Chemical Society, 120 (1998), 39; 10223-10233 doi:10.1021/ja980635m (međunarodna recenzija, članak, znanstveni)
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64.An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure // The Journal of Chemical Physics, 108 (1998), 2; 604-615 doi:10.1063/1.476256 (međunarodna recenzija, članak, znanstveni)
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65.Phenyl radical, cation, and anion. The triplet- singlet gap and higher excited states of the phenyl cation // Journal of the American Chemical Society, 119 (1997), 34; 8083-8088 doi:10.1021/ja970808s (međunarodna recenzija, članak, znanstveni)
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66.The electronic spectroscopy of 1, 2, 3-triazine // Chemical Physics, 221 (1997), 1-2; 11-21 doi:10.1016/S0301-0104(97)00159-6 (međunarodna recenzija, članak, znanstveni)
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67.The ring-puckering motion in perfluorocyclobutane // Journal of molecular structure, 405 (1997), 2-3; 159-167 doi:10.1016/S0022-2860(96)09590-7 (međunarodna recenzija, članak, znanstveni)
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1.Complementary Molecular Dynamics and X-ray Reflectivity Study of an Imidazolium-Based Ionic Liquid at a Neutral Sapphire Interface // Journal of Physical Chemistry Letters, 6 (2015), 3; 549-555 doi:10.1021/jz5024493 (podatak o recenziji nije dostupan, pismo, ostalo)
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2.The Ruder Boskovic Institute – Today and Tomorrow // Periodicum biologorum, 112 (2010), 4; 369-374 (međunarodna recenzija, pregledni rad, ostalo)
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1.The Ruđer Bošković Institute: food for thought // Abstracts of the 2nd International Congress on Food Safety and Quality “Food Life Cycle”, Arhiv za higijenu rada i toksikologiju, Vol. 69 No. Supplement / Šostar, Zvonimir ; Šikić, Sandra ; Krivohlavek, Adela (ur.).
Zagreb: Institut za medicinska istraživanja i medicinu rada, 2018. str. 10-10 (predavanje, međunarodna recenzija, sažetak, znanstveni) -
2.Surface interactions between oligopeptide derivatives of salicylic acid and calcite as a model of an inorganic drug delivery system // The 10th Joint Meeting on Medicinal Chemistry : Book of Abstracts / Basarić, Nikola ; Namjesnik, Danijel ; Perković, Ivana ; Stepanić Višnja (ur.).
Zagreb: Hrvatsko kemijsko društvo, 2017. str. 145-145 (poster, sažetak, znanstveni) -
3.Interactions of tripeptide derivatives of salicylic acid with calcite surfaces // 25. Hrvatski skup kemičara i kemijskih inženjera s međunarodnim sudjelovanjem ; 3. simpozij Vladimir Prelog : knjiga sažetaka = 25th Croatian Meeting of Chemist and Chemical Engineers with international participation. 3rd symposium “Vladimir Prelog” : Book of Abstracts / Šantić, Ana ; Đaković, Marijana (ur.).
Zagreb: Hrvatsko kemijsko društvo ; Hrvatsko društvo kemijskih inženjera i tehnologa, 2017. str. 90-90 (predavanje, sažetak, znanstveni) -
4.Reduction of Ribonucleotide in Prebiotic Conditions // MIPoMat Workshop Innovative Surfaces and Materials 2016, Book of Abstracts
Primošten, Hrvatska, 2016. str. 23-23 (pozvano predavanje, međunarodna recenzija, sažetak, ostalo) -
5.An 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) -
6.The 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) -
7.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) -
8.QM/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) -
9.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) -
10.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) -
11.The ordering of water around hydrophobic solutes in electric fields // WATOC Poster Abstracts
Santiago de Compostela, Španjolska, 2011. (poster, sažetak, znanstveni) -
12.The 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) -
13.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) -
14.Glycerol 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) -
15.A QM/MM Insvestigation of Enzymatic Diol Dehydration // From Solid State To BioPhysics V - 'From Physics To Life Sciences'
Cavtat, Hrvatska, 2010. (poster, sažetak, ostalo) -
16.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) -
17.Insights into the Mechansim of Glycerol Dehydratase through QM/MM calculations // Gordon Research Conference on Computational Chemistry
Les Diablerets, Švicarska, 2010. (predavanje, sažetak, znanstveni) -
18.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) -
19.Subtle 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) -
20.The 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) -
21.An 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) -
22.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) -
23.On the Reaction of Glycerol Dehydratase and But-3-ene-1, 2-diol // Vitamin B12 & Corphins, Organometallic Life on Earth, From Microorganisms to Humans
Oxford, Ujedinjeno Kraljevstvo, 2009. str. 1-1 (poster, sažetak, ostalo) -
24.The study of the hydration of hydrophobic particles by molecular dynamics simulations // Book of Abstracts. The 3rd Adriatic Meeting On Computational Solutions in the Life Sciences / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb: Institute of Computational Life Sciences (ICLS), 2009. str. 67-67 (poster, sažetak, znanstveni) -
25.Computational Study of the Catalytic Mechanism of B12-Independent Glycerol Dehydratase (GDH) // The 3rd Adriatic Meeting on Computational Solutions in Life Sciences, Book of Abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristijan (ur.).
Zagreb: Centre for Computational Solutions in Life Sciences, Rudjer Boskovic Institute, 2009. str. 61-61 (poster, sažetak, znanstveni) -
26.Computational Investigation of Enzymatic Dehydration of Glycerol // The 3rd Adriatic Meeting on Computational Solutions in the Life Sciences, Book of Abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristijan (ur.).
Zagreb: Centre for Computational Solutions in Life Sciences, Rudjer Boskovic Institute, 2009. str. 31-31 (predavanje, sažetak, znanstveni) -
27.Studying Enzymatic Mechanism with QM/MM Techniques: An Application to the Dehydration of Glycerol // Seventh International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009) Book of Abstracts
Rodos, Grčka, 2009. (pozvano predavanje, sažetak, znanstveni) -
28.A Computational Perspecitve on Glycerol Dehydration: To B12 or not to B12 // Vitamin B12 & Corphins, Organometallic Life on Earth: From Microorganisms to Humans
Oxford, Ujedinjeno Kraljevstvo, 2009. (pozvano predavanje, sažetak, znanstveni) -
29.Molecular dynamics simulations of ligands binding into the active site of human dipeptidyl-peptidases (DPPIII) // Book of Abstracts of the EMBO Young Scientists Forum
Zagreb, Hrvatska, 2009. str. 53-53 (poster, sažetak, znanstveni) -
30.Computational and experimental approach to the study of ligands binding into the active site of the human dipeptidyl-peptidases (DPPIII) // Book of Abstracts of the "The 3rd Adriatic Meeting On Computational Solutions in the Life Sciences" / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb: Centre for Computational Solutions in the Life Sciences, Ruđer Bošković Institute, 2009. str. 77-77 (poster, međunarodna recenzija, sažetak, znanstveni) -
31.A Computational Investigation Of Glycerol Dehydration: To B12 Or Not To B12 // XXI. Hrvatski skup kemičara i kemijskih inženjera Knjiga sažetaka / Novak, Predrag : Pičuljan, Katarina : Smolec, Sonja (ur.).
Zagreb: Petrokemija d.d., Kutina, 2009. str. 47-47 (pozvano predavanje, sažetak, ostalo) -
32.Computational Investigations of Enzyme Mechanisms: An Application to Glycerol Dehydration // TACC 2008 Book of Abstracts
Šangaj, Kina, 2008. (pozvano predavanje, sažetak, znanstveni) -
33.Computational Investigations of Enzyme Mechanisms: An Application to the Diol Dehydration // WATOC 2008 Book of Abstracts
Sydney, Australija, 2008. (pozvano predavanje, sažetak, znanstveni) -
34.Coenzyme B12-Dependent Fermentation of Glycerol - A Computational Study // WATOC 2008 Book of Abstracts
Sydney, Australija, 2008. (poster, međunarodna recenzija, sažetak, znanstveni) -
35.A QM/MM Investigation of the Catalytic Mechanism of Coenzyme B12-Independent Glycerol Dehydratase // WATOC 2008 Book of Abstracts
Sydney, Australija, 2008. (poster, međunarodna recenzija, sažetak, znanstveni) -
36.A Comparison of Reactivity of Natural Substrate Pyruvate and of the Inhibitor Oxamate in Pyuvate Formate-Lyase // WATOC 2008 Abstracts (Poster Session 3)
Sydney, 2008. (poster, sažetak, znanstveni) -
37.Computational Investigations of Enzyme Mechanisms: An Application to the Dehydration of 1, 2-Diols // International Conference including Biophysics Summer School From Solid State to BioPhysics IV
Cavtat, Hrvatska, 2008. (pozvano predavanje, sažetak, znanstveni) -
38.Computational Investigation of Enzyme Mechanisms: An Application to the B12-Independent Glycerol Dehydratase // Trends in Enzymology "Perspectives en Enzymologie" / Miller, Susan ; Badet, Bernard (ur.).
Saint-Malo, Francuska, 2008. (pozvano predavanje, sažetak, znanstveni) -
39.A Computational Study of Substrate Mechanism of Pyruvate-Formate Lyase // Book of Abstracts, The 2nd Opatija Meeting on Computational Solutions in Life Sciences / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb: Center for Computational Solutions in the Life Sciences, 2007. (poster, sažetak, znanstveni) -
40.A Computational Study of Substrate Mechanism of Pyruvate-Formate Lyase // Density Functional Theory in Physics and Chemistry (DFT 07)
Amsterdam: Stichting HRSMC Congresorganisatie, 2007. (poster, sažetak, znanstveni) -
41.Experimental and theoretical models for the reaction pathways of radical enzymes // The 2nd Opatija Meeting on Computational Solutions in the Life Sciences, Book of Abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb, 2007. (pozvano predavanje, sažetak, znanstveni) -
42.Radical-induced acidity enhancements // The 2nd Opatija Meeting on Computational Solutions in the Life Sciences, Book of Abstracts / Babić, Darko ; Došlić, Nađa ; Smith, David ; Tomić, Sanja ; Vlahoviček, Kristian (ur.).
Zagreb, 2007. (pozvano predavanje, sažetak, znanstveni) -
43.The Integrated Molecular Orbital Approach to Accurate Calculations of Large Molecular Systems // Mathematical Methods in Chemistry 2007, MMC 2007, Program and Book of Abstracts
Split, Hrvatska, 2007. (pozvano predavanje, sažetak, znanstveni) -
44.Theoretical Studies of Coenzyme B12-Dependent Reactions: Recent Developments // The 1st Split Meeting on Development and Applications of Novel Methods and Models in Computational Biophysics and Structural Bioinformatics
Split, Hrvatska, 2007. (pozvano predavanje, sažetak, znanstveni) -
45.Theoretical Studies of Coenzyme B12-Dependent Reactions: What Can Small Models Tell Us? // The 2007 Gordon Research Conference on Vitamin B12 and Corphins
Biddeford (ME), Sjedinjene Američke Države, 2007. (pozvano predavanje, sažetak, znanstveni) -
46.Specific Interactions between Sense and Complementary Peptides : What Can Molecular Dynamics Tell Us? // Abstracts of the 5th International DU NMR Course and Conference
Zagreb: Ruđer Bošković Intstitute, 2006. (pozvano predavanje, sažetak, znanstveni) -
47.DFT Study of Cyclopalladation Mechanism of Benzylamines // XXII International Conferenceon Organometallic Chemistry : Actas del Congreso
Zaragoza, 2006. (poster, sažetak, znanstveni) -
48.The Integrated Molecular Orbital Approach to Accurate Calculations of Large Molecular Systems // From Solid State to Biophysics III
Dubrovnik, Hrvatska; Cavtat, Hrvatska, 2006. str. 1-1 (pozvano predavanje, sažetak, znanstveni) -
49.C-H Bond Acidity in Radicals of Biological Interest // WATOC 2005 Modelling Structue and Reactivity
Cape Town, Južnoafrička Republika, 2005. (pozvano predavanje, sažetak, znanstveni) -
50.The Integrated Molecular Orbital Approach to Accurate Calculations of Large Molecular Systems // Abstracts of the 1st South Eastern European Workshop on Practical Approaches to Computational Biology
Opatija, Hrvatska, 2005. (pozvano predavanje, sažetak, znanstveni) -
1.Analysis 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) -
2.The 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) -
3.Computational 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) -
4.Insights from molecular dynamics simulations on static and dynamic properties of [C2MIM][NTf2] ionic liquids // 4th Grandmaster Early-Career Workshop in Physics
Split, Hrvatska, 2019. (poster, podatak o recenziji nije dostupan, ostalo, znanstveni) -
5.MD 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) -
6.Application of a Jump-Diffusion Model to Solid-Liquid Interfaces in Ionic Liquids // DPG-Frühjahrstagung (DPG Spring Meeting) and EPS-CMD27
Berlin, Njemačka, 2018. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
7.Static and Dynamic Properties of [C2Mim][NTf2] - Ionic Liquid on Neutral Sapphire Surface // 27th EuChemS Conference on Molten Salts and Ionic Liquids - EuCheMSIL 2018 : Book of Abstracts and Program / Santos, Fernando ; Lourenço, Maria José ; Nieto de Castro, Carlos (ur.).
Lisabon: Faculdade de Ciências da Universidade de Lisboa, 2018. (poster, podatak o recenziji nije dostupan, ostalo, znanstveni) -
8.MD 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) -
9.Water Gas-Shift Reaction Catalysis in Supported Ionic Liquid Phase // International Congress Engineering of Advanced Materials-ICEAM2017Session 197Talk 73 Erlangen, Germany
Erlangen, Njemačka, 2017. str. 121-121 (predavanje, podatak o recenziji nije dostupan, ostalo, znanstveni) -
10.Wetting and Contact Angle of the [C2Mim][NTf2] Ionic Liquid at the Neutral Sapphire Interface // International CongressEngineering of Advanced Materials ICEAM2017
Erlangen, Njemačka, 2017. str. 216-216 (poster, podatak o recenziji nije dostupan, ostalo) -
11.Organization and Wetting of [C4Mim] [Ntf2] Ionic Liquid at the Neutral Sapphire Interface // Molecular Modelling Workshop
Erlangen, Njemačka, 2016. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
12.Ionic liquids at interface // Workshop-Innovative Surfaces and Materials
Primošten, Hrvatska, 2016. (predavanje, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
13.Ionic Liqudis at Interfaces // 26th EUCHEM Conference on Molten Salts and Ionic Liquids
Beč, Austrija, 2016. (poster, podatak o recenziji nije dostupan, ostalo, znanstveni) -
14.Ionic liquids at saphire interface-The influence of charges // The 8th EAM Symposium
Bad Staffelstein, Njemačka, 2016. (poster, podatak o recenziji nije dostupan, neobjavljeni rad, znanstveni) -
15.QM/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) -
16.Water ordering around small hydrophobic particles in electric fields // EAM Winter School 2011
Kirchberg am Wagram, Austrija, 2011. (predavanje, neobjavljeni rad, znanstveni) -
17.Conformational study of small peptides and relation to spectroscopy // EAM Winter School
Kirchberg am Wagram, Austrija, 2011. (predavanje, neobjavljeni rad, znanstveni) -
18.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) -
19.Electrophoretic mobility of hydrophobic particles // International Workshop on Modeling, Simulation and Optimization
Erlangen, Njemačka, 2010. str. 1-1 (poster, neobjavljeni rad, znanstveni) -
20.Differential Binding Affinity to PFL of Substrate Pyruvate and Inhibitor Oxamate From Thermodynamic Cycle // Biomolecular Modeling Retreat
North Stradbroke Island, Australija, 2008. (poster, neobjavljeni rad, znanstveni) -
21.A Differential Binding Affinity to PFL Between Substrate Pyruvate and Inhibitor Oxamate from Thermodynamic Cycle // Biomolecular Modeling Retreat
Stradbroke Island, Australija, 2008. (poster, sažetak, znanstveni) -
1.The role of water in the electrophoretic mobility of hydrophobic objects, 2016., doktorska disertacija, Naturwissenschaftliche Fakultät / Prirodoslovno-matematički fakultet, Erlangen, Njemačka
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2.Application of Computational Methods to the Structural and Functional Properties of Flexible Chiral Molecules, 2016., doktorska disertacija, Naturwissenschaftliche Fakultät / Prirodoslovno-matematički fakultet, Erlangen, Njemačka
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1.Proučavanje hidratacije hidrofobnih čestica molekularno dinamičkim simulacijama, 2009., diplomski rad, diplomski, Prirodoslovno-matematički fakultet, Zagreb
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2.Simulacija strukture metionin-enkefalina i njegovog neprirodnog analoga metodom molekulske dinamike, 2009., diplomski rad, diplomski, Prirodoslovno-matematički, Zagreb
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3.Računalna studija mehanizma piruvat-formijat-liaze, 2006., diplomski rad, Prirodoslovno-matematički fakultet (Kemijski odsjek), Zagreb
