• 01.96. – 03.00. PhD at the Research School of Chemistry, Australian National University, Canberra, ACT, Australia. Supervisor: Professor Leo Radom  Thesis : Theoretical Studies of Coenzyme-B12-Dependent Reactions. Deans Prize for the best thesis in Chemistry at the Australian National University in 2000.
• 03.95. – 11.95. Awarded first class honours in chemistry from the Department of Chemistry, Australian National University. Supervisor: Dr. Gad Fischer Thesis: An Ab Initio Study of the Electronic Spectrum of the Triazine Molecules
• 03.91. – 11.94. BSc (Bachelor of Science), Australian National University, Canberra, Australia.
• 03.91. – 11.94. BEc (Bachelor of Economics), Australian National University, AU.

• 06.15 – 09.16. Principal investigator of the project entitled "Network for professional training of young scientists in interdisciplinary research of innovative surfaces and materials", funded by the European Social Fund (ESF) and valued at 2 000 000 HRK.
• 07.14 – 07.18. Principal investigator of the scientific research project entitled "Computational Solutions in the Life Sciences: The Importance of Molecular Flexibility", funded by the Croatian Science Foundation (CSF) and valued at 900 000 HRK.
• 12.14 – 12.18. Mentor in a Career Development Project for Young Researchers - The Training of New Doctors of Science, financed by the Croatian Science Foundation (CSF) to cover the salary of a PhD student.
• 10.13 – 10.15. Co-worker for a project within the Research Cooperability, Crossing Borders Programme, entitled "Time resolved photoelectron spectroscopy as a probe for ultrafast excited state dynamics", funded by the Unity through Knowledge Fund (UKF) and valued at 185 000 EUR.
• 09.13 – 09.16 Project Manager and Work Package leader of a project within the Seventh Framework Programme, entitled "InnoMol" (FP7- REGPOT-2012-2013-1) valued at 4.7 million EUR.
• 10.10. – 10.13. Co-investigator of a project within the Research Group Linkage Programme, entitled "Computational Life Sciences on Open Shell Intermediates", funded by the Alexander von Humboldt Foundation (AvH) and valued at 50 000 EUR for a period of three years.
• 04.07 – 04.10. Coordinator of a project within the Sixth Framework Programme, entitled "Reinforcement of the Centre for Computational Solutions in the Life Sciences" (EU-FP6-043749-ReCompSoLS), funded by the European Commission and valued at 380 000 EUR for a period of three years.
• 01.07 –. Principle investigator of the scientific research project entitled "Computational Studies of Protein Structure and Function" (098-0982933-2937), funded by the Ministry of Science, Education and Sport of the Republic of Croatia and valued at 90 000 HRK per year.
• 04.05 –.12.06. Principle investigator of the scientific research project entitled "Computational Studies of Protein Structure and Function" (0098151), funded by the Ministry of Science, Education and Sport of the Republic of Croatia and valued at 30 000 HRK per year.

• 11.08. Recipient of the 2008 Lavoslav (Leopold) Ruzicka Award of the Croatian Chemical Society for Young Scientists
• 04.04. – 04.05. Return Fellowship for Research Fellows of the Alexander von Humboldt Foundation in Central and Eastern Europe to be carried out at the Ruđer Bošković Institute, Zagreb, Croatia
• 01.05. Recipient of an equipment donation from the Alexander von Humboldt Foundation in the form of a computer cluster valued at 20 000 EUR.
• 11.03. – 02.04. Postdoctoral Fellowship from the DFG (German Research Organization) to work at the Department of Chemistry, Ludwig-Maximilians-University, Munich, Germany
• 03.02. – 10.03., Research Fellowship from the Alexander von Humboldt Foundation (AvH) carried out at the Department of Chemistry, Ludwig-Maximilians-University, Munich, Germany
• 04.01. Winner of the Dean’s Prize in Chemistry for the best PhD thesis in 2000 at the Research School of Chemistry, Australian National University, Canberra, Australia.
• 01.96. – 09.99. Australian Postgraduate Award for PhD students
• 05.97. – 07.97.Partnerships for Excellence: British Council Postgraduate Bursary to collaborate with Professor Bernard Golding at the Department of Chemistry, University of Newcastle upon Tyne, England
• 03.95. – 11.95. Research School of Chemistry Honours Year Scholarship for talented students
• 12.94. – 03.95. Research School of Chemistry Summer Research Scholarship

• 11.11. – Lecturer for the Masters level course: Computational Chemistry as part of the curriculum of Medicinal Chemistry at the University of Rijeka, Croatia.
• 09.07. and 09.09 Presenter of “hands-on” practical computational sessions in Molecular Dynamics and QM/MM Calculations at conferences in Opatija and Primošten (see organized conferences below)
• 03.95. – 10.98. Teaching assistant, Course: Chemistry A11 (introductory course for first-year students), Department of Chemistry, Australian National University.
• 03.95 – 10.97. Personal tutor for numerous high school students in the areas of Chemistry, Mathematics, Physics, and Economics.

Smith, D. M.; Golding, B. T.; Radom*, L. J. Am. Chem. Soc. 121 (1999), 9388-9399. Understanding the Mechanism of B12-Dependent Methlymalonyl-CoA Mutase: Partial-Proton-Transfer in Action.

Smith, D. M.; Golding, B. T.; Radom*, L. J. Am. Chem. Soc. 123 (2001), 1664-1675. Understanding the Mechanism of B12-Dependent Diol Dehydratase: A Synergistic Retro-Push-Pull Proposal.

Smith, D. M.; Buckel, W.; Zipse*, H. Angew. Chem. Int. Ed. 42 (2003), 1867-1870. Enhanced Acidity of Enoxy Radicals: Theoretical Validation of a 50 Year Old Mechanistic Proposal.

Čondić-Jurkić, K.; Perchyonok, V. T.; Zipse, H.; Smith*, D. M. J. Comput. Chem. 29 (2008), 2425–2433. On the Modeling of Arginine-Bound Carboxylates: A Case Study with Pyruvate Formate-Lyase.

Sandala*, G. M.; Smith*, D. M.; Radom*, L. Acc. Chem. Res. 43 (2010), 642-651. Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes.

Bucher*, D.; Sandala*, G. M.; Durbeej, B.; Radom*, L.; Smith*, D. M. J. Am. Chem. Soc. 134 (2012), 1591-1599.  The Elusive 5'-Deoxyadenosyl Radical in Coenzyme-B12-Mediated Reactions.

Dragičević, I.; Barić*, D.; Kovačević, B.; Golding, B. T.; Smith*, D. M. Chem. Eur. J. 21 (2015), 6132-6143. Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context.

Kovačević, B.; Barić, D.; Babić, D.; Bilić, L.; Hanževački, M.; Sandala, G. M.; Radom, L.; Smith,* D. M. J. Am. Chem. Soc. 140 (2018), 8487-8496. Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B₁₂

Stepić, R.; Wick, C. R.; Strobel, V.; Berger, D.; Vučemilović-Alagić, N.; Haumann, M.; Wasserscheid, P.; Smith, A.-S.; Smith,* D. M. Angew. Chem. Int. Ed. Eng. 58, (2019), 741-745. Mechanism of the Water–Gas Shift Reaction Catalyzed by Efficient Ruthenium Based Catalysts: A Computational and Experimental Study.

Zbornik radova s konferencije

• The 3rd Adriatic Meeting on Computational Solutions in Life Sciences : book of abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David et al. (ur.). Zagreb: Institute of Computational Life Sciences (ICLS), 2009

• The 2nd Opatija Meeting on Computational Solutions in Life Sciences : book of abstracts / Babić, Darko ; Došlić, Nadja ; Smith, David et al. (ur.). Zagreb: Institute of Computational Life Sciences (ICLS), 2007

Izvorni znanstveni rad

• Baer, Andreas; Wawra, Simon E.; Bielmeier, Kristina; Uttinger, Maximilian J.; Smith, David M.; Peukert, Wolfgang; Walter, Johannes; Smith, Ana‐Sunčana | The Stokes–Einstein–Sutherland Equation at the Nanoscale Revisited // Small, 20 (2023), 6; 2304670-2304679. doi: 10.1002/smll.202304670

  doionlinelibrary.wiley.com

• Livraghi, Mattia; Pahi, Sampanna; Nowakowski, Piotr; Smith, David M.; Wick, Christian R.; Smith, Ana-Sunčana | Block Chemistry for Accurate Modeling of Epoxy Resins // The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 127 (2023), 35; 7648-7662. doi: 10.1021/acs.jpcb.3c04724

  doipubs.acs.orgpubs.acs.org

• Höllring, Kevin; Baer, Andreas; Vučemilović-Alagić, Nataša; Smith, David M.; Smith, Ana-Sunčana | Anisotropic molecular diffusion in confinement I: Transport of small particles in potential and density gradients // Journal of colloid and interface science, 650 (2023), 1930-1940. doi: 10.1016/j.jcis.2023.07.088

  doiapi.elsevier.comlinkinghub.elsevier.compdf.sciencedirectassets.com

• Höllring, Kevin; Baer, Andreas; Vučemilović-Alagić, Nataša; Smith, David M.; Smith, Ana-Sunčana | Anisotropic molecular diffusion in confinement II: A model for structurally complex particles applied to transport in thin ionic liquid films // Journal of colloid and interface science, 657 (2024), 272-289. doi: 10.1016/j.jcis.2023.11.137

  doipdf.sciencedirectassets.comlinkinghub.elsevier.comapi.elsevier.com

• Dalsvåg, Hanne ; Cropotova, Janna ; Režek Jambrak, Anet ; Janči, Tibor ; Španěl, Patrik ; Dryahina, Kseniya ; Smith, David ; Rustad, Turid | 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

  doi

• Wolf, Patrick ; Wick, Christian R. ; Mehler, Julian ; Blaumeiser, Dominik ; Schötz, Simon ; Bauer, Tanja ; Libuda, Jörg ; Smith, David ; Smith, Ana-Sunčana ; Haumann, Marco | 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

  doipubs.acs.orgdoi.org

• Livraghi, Mattia ; Höllring, Kevin ; Wick, Christian R. ; Smith, David M. ; Smith, Ana-Sunčana | 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

  doipuls.physik.fau.depubs.acs.orgpubs.acs.orgdoi.org

• Bilić, Luka ; Barić, Danijela ; Sandala, Gregory M ; Smith, David M. ; Kovačević, Borislav | 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

  doichemistry-europe.onlinelibrary.wiley.comdoi.org

• Wolf, Patrick ; Aubermann, Manfred ; Wolf, Moritz ; Bauer, Tanja ; Blaumeiser, Dominik ; Stepic, Robert ; Wick, Christian R. ; Smith, David M. ; Smith, Ana-Suncana ; Wasserscheid, Peter et al. | 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

  doipubs.rsc.org

• Stepić, Robert ; Jurković, Lara ; Klementyeva, Ksenia ; Ukrainczyk, Marko ; Gredičak, Matija ; Smith, David M. ; Kralj, Damir ; Smith, Ana- Sunčana | Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment // Crystal growth & design, 20 (2020), 5; 2853-2859. doi: 10.1021/acs.cgd.0c00061

  doipubs.acs.orgdoi.org

• Blaumeiser, Dominik ; Stepić, Robert ; Wolf, Patrick ; Wick, Christian R. ; Haumann, Marco ; Wasserscheid, Peter ; Smith, David M. ; Smith, Ana-Sunčana ; Bauer, Tanja ; Libuda, Jörg | 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

  doipuls.physik.fau.dedoi.orgpubs.rsc.org

• 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

  doionlinelibrary.wiley.comdoi.orgonlinelibrary.wiley.com

• 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, 123 (2019), 43; 9345-9356. doi: 10.1021/acs.jpca.9b06913

  doipubs.acs.org

• Vučemilović-Alagić, Nataša ; Banhatti, Radha D. ; Stepić, Robert ; Wick, Christian R. ; Berger, Mario Gaimann, Daniel ; Bear, Andreas ; Harting, Jens ; Smith, David Matthew ; Smith, Ana-Sunčana | 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

  doiwww.sciencedirect.comdoi.orgfulir.irb.hr

• Babić, Darko ; Kazazić, Saša ; Smith, David Matthew | 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

  doianalyticalsciencejournals.onlinelibrary.wiley.com

• Bilić, Luka ; Barić, Danijela ; Banhatti, Radha Dilip ; Smith, David M. ; Kovačević, Borislav | 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

  doidoi.orgpubs.acs.org

• 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-Sunčana | 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

  doiwww.sciencedirect.comdoi.org

• 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

  doipuls.physik.fau.deonlinelibrary.wiley.comdoi.org

• Wetmore, Stacey D. ; Smith, David M. ; Golding, Bernard T. ; Radom, Leo | 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

  doi

• Wetmore, Stacey D. ; Smith, David M. ; Radom, Leo | 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

  doi

• Smith, David M. ; Golding, Bernard T. ; Radom, Leo | 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

  doi

• Smith, David M. ; Golding, Bernard T. ; Radom, Leo | 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

  doi

• Smith, David M. ; Golding, Bernard T. ; Radom, Leo | 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

  doi

• Smith, David M. ; Golding, Bernard T. ; Radom, Leo | 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

  doi

• Smith, David M. ; Nicolaides, Athanassios ; Golding, Bernard T. ; Radom, Leo | 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

  doi

• Mayer, Paul M. ; Parkinson, Christopher J. ; Smith, David M. ; Radom, Leo | 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

  doi

• Nicolaides, Athanassios ; Smith, David M. ; Jensen, Frank ; Radom, Leo | 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

  doipubs.acs.org

• Fischer, Gad ; Smith, David M. ; Nwankwoala, A.U. | The electronic spectroscopy of 1, 2, 3-triazine // Chemical Physics, 221 (1997), 1-2; 11-21. doi: 10.1016/S0301-0104(97)00159-6

  doi

• Fischer, Gad ; Purchase, R.L. ; Smith, D.M. | The ring-puckering motion in perfluorocyclobutane // Journal of molecular structure, 405 (1997), 2-3; 159-167. doi: 10.1016/S0022-2860(96)09590-7

  doiwww.sciencedirect.com

• Wetmore, Stacey D. ; Schofield, Robyn ; Smith, David M. ; Radom, Leo | 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

  doi

• Wetmore, Stacey D. ; Smith, David M. ; Radom, Leo | Catalysis by Mutants of Methylmalonyl-CoA Mutase: A Theoretical Rationalization for a Change in the Rate-Determining Step // ChemBioChem : a European journal of chemical biology, 2 (2001), 12; 919-922. doi: 10.1002/1439-7633(20011203)2:12<919::aid-cbic919>3.0.co;2-6

  doi

• So/lling, Theis I. ; Smith, David M. ; Radom, Leo ; Freitag, Mark A. ; Gordon, Mark S. | Towards multireference equivalents of the G2 and G3 methods // The Journal of chemical physics, 115 (2001), 19; 8758-8772. doi: 10.1063/1.1411998

  doi

• Baer, Andreas ; Miličević, Zoran ; Smith, David M. ; Smith, Ana-Sunčana | 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

  doiwww.sciencedirect.comdoi.org

• 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, 122 (2018), 6; 1747-1755. doi: 10.1021/acs.jpca.7b11798

  doipubs.acs.org

• 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

  doipubs.acs.org

• Bauer, Tanja ; Stepić, Robert ; Wolf, Patrick , Kollhoff, Fabian ; Karawacka, Weronika ; Wick, Christian Rainer ; Haumann, Marco ; Wasserscheid Peter ; Smith, David Matthew ; Smith, Ana-Sunčana ; Libuda, Jörg | 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

  doifulir.irb.hrpubs.rsc.org

• Babić, Darko ; Smith, David M. | Localization improvement of deuterium uptake in hydrogen/deuterium exchange in proteins // Journal of chemometrics, 31 (2017), 3; e2876-1-e2876-9. doi: 10.1002/cem.2876

  doionlinelibrary.wiley.com

• Miličević, Zoran ; Marrink, Siewert J. ; Smith, Ana-Sunčana ; Smith, David Matthew | Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics // Journal of molecular modeling, 20 (2014), 2359-1-2359-. doi: 10.1007/s00894-014-2359-5

  doilink.springer.com

• Šakić, Davor ; Hanževački, Marko ; Smith, David Matthew ; Vrček, Valerije | 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

  doiwww.rsc.orgpubs.rsc.org

• Brkljača, Zlatko ; Mališ, Momir ; Smith, David Matthew ; Smith, Ana-Sunčana | 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

  doipubs.acs.org

• Dragičević, Ivan ; Barić, Danijela ; Kovačević, Borislav ; Golding, Bernard T. ; Smith, David Matthew | Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context // Chemistry : a European journal, 21 (2015), 16; 6132-6143. doi: 10.1002/chem.201405741

  doionlinelibrary.wiley.com

• Babić, Darko ; Kazazić, Saša ; Smith, David Matthew | 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

  match.pmf.kg.ac.rsmatch.pmf.kg.ac.rs

• Babić, Darko ; Klein, Douglas J. ; Smith, David Matthew | Staggered Benzenoid Pairs as Potential Spin Coupling Systems // MATCH : communications in mathematical and in computer chemistry, 69 (2013), 3; 649-676

  match.pmf.kg.ac.rsfulir.irb.hr

• 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

  doipubs.acs.org

• Bucher, Denis ; Sandala, Gregory M. ; Durbeej, Bo ; Radom, Leo ; Smith, David Matthew | 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

  doipubs.acs.orgpubs.acs.org

• 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

  doipubs.acs.org

• Tomić, Antonija ; Abramić, Marija ; Špoljarić, Jasminka ; Agić, Dejan ; Smith, David M. ; Tomić, Sanja | 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

  doionlinelibrary.wiley.com

• Babić, Darko ; Ćurić, Manda ; Smith, David Matthew | 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

  doiwww.sciencedirect.com

• Sandala, Gregory M. ; Smith, David M. ; Radom, Leo | Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes // Accounts of chemical research, 43 (2010), 5; 642-651. doi: 10.1021/ar900260c

  doipubs.acs.org

• 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

  doifebs.onlinelibrary.wiley.comdoi.org

• Durbeej, Bo ; Sandala, Gregory M. ; Bucher, Denis ; Smith, David M. ; Radom, Leo | 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

  doionlinelibrary.wiley.comdoi.org

• Čondić-Jurkić, Karmen ; Zipse, Hendrik ; Smith, David Matthew | 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

  doionlinelibrary.wiley.comdoi.org

• Sandala, Gregory M. ; Kovačević, Borislav ; Barić, Danijela ; Smith, David M. ; Radom, Leo | 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

  doionlinelibrary.wiley.comdoi.org

• Sandala, Gregory M. ; Smith, David ; Radom, Leo | The Carbon-Skeleton Rearrangement in Tropane Alkaloid Biosynthesis // Journal of the American Chemical Society, 130 (2008), 32; 10684-10690. doi: 10.1021/ja801869a

  doi

• Wood, Geoffrey P. F. ; Gordon, Mark S. ; Radom, Leo ; Smith, David M. | 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

  doipubs.acs.orgdoi.org

• Čondić-Jurkić, Karmen ; Perchyonok, V. Tamara ; Zipse, Hendrik ; Smith, David M. | 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

  doionlinelibrary.wiley.comdoi.org

• Kouskoulli, M. A. ; Smith, David M. ; Nicolaides, A. V. | Estimating the pi-bond energies and the stabilities of oxy-substituted carbocations // Journal of molecular structure. Theochem, 811 (2007), 1-3; 355-359-x

• Sandala, Gregory M. ; Smith, David M. ; Marsh E. Neil G. ; Radom, Leo | Toward an Improved Understanding of the Glutamate Mutase System // Journal of the American Chemical Society, 129 (2007), 6; 1623-1633-x

• Wetmore, Stacey D. ; Smith, David Matthew ; Bennett, Justine T. ; Radom, Leo | 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

  doipubs.acs.org

• Smith, David Matthew ; Buckel, Wolfgang ; Zipse, Hendrik | 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

  doionlinelibrary.wiley.com

• Sandala, Gregory M. ; Smith, David M. ; Radom, Leo | 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-x

• Sandala, Greg M. ; Smith, David M. ; Coote, Michelle L. ; Golding, Bernard T. Radom, Leo. | 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-x

• Miller, Daniel J. ; Smith, David M. ; Chan, Bun C. ; Radom, Leo | Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures // Molecular physics, 104 (2006), 777-794-x

• Sandala, Greg M. ; Smith, David M. ; Coote, Michelle L. ; Radom, Leo | Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism // Journal of the American Chemical Society, 126 (2004), 12206-12207-x

• Topf, Maya ; Sandala, Greg M. ; Smith, David M. ; Schofield, Christopher J. ; Easton, Chris J. ; Radom, Leo | The unusual bifunctional catalysis of epimerization and desaturation by carbapenem synthase // Journal of the American Chemical Society, 126 (2004), 9932-9933-x

• Sandala, Greg M. ; Smith, David M. ; Radom, Leo | Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase // Journal of the American Chemical Society, 127 (2005), 8856-8864-x

• Despotović, Ines ; Eckert-Maksić, Mirjana ; Maksić, Zvonimir B. ; Smith, David M. | 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, 107 (2003), 48; 10396-10405-x

• Smith, David M. ; Maksić, Zvonimir B. ; Maskill, Howard | Designing Aryl Cations for Direct Observation in Solution : Ab Initio MO Calculations of UV Spectra // Journal of the Chemical Society. Perkin Transactions 2 (2001), 5 (2002), 906-913

• Smith, David M. ; Barić, Danijela ; Maksić, Zvonimir B. | On The Corellation Energy Features in Planar Heteroatomic Molecular Systems // The Journal of chemical physics, 115 (2001), 8; 3474-3483

  web.ebscohost.com

• Maksić, Zvonimir B. ; Smith, David M. ; Barić, Danijela | The Additivity of the pi-Electron Correlation Energy in Planar Heteroatomic Molecules // Chemical physics letters, 269 (2001), 1/3; 11-28. doi: 10.1016/S0301-0104(01)00367-6

  doi

Pismo uredniku

• Brkljača, Zlatko ; Klimczak, Michael ; Miličević, Zoran ; Weisser, Matthias ; Taccardi, Nicola ; Wasserscheid, Peter ; Smith, David Matthew ; Magerl, Andreas ; Smith, Ana-Sunčana | 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

  doipubs.acs.org

Pregledni rad (stručni)

• Ahel, Marijan ; Antičić, Tome ; Balog, Tihomir ; Bilić, Nevenko ; Guberina, Branko ; Katušić Hećimović, Silva ; Jerić, Ivanka ; Klanjšček, Tin ; Legović, Tarzan ; Musić, Svetozar et al. | The Ruder Boskovic Institute – Today and Tomorrow // Periodicum biologorum, 112 (2010), 4; 369-374

  hrcak.srce.hr

Pismo (znanstveno)

• Shou, Qingyao ; Smith, Joshua E. ; Mon, Htwe ; Brkljača, Zlatko ; Smith, Ana-Sunčana ; Smith, David Matthew ; Griesser, Hans J. ; Hans, Wohlmuth | Rhodomyrtals A–D, four unusual phloroglucinolsesquiterpene adducts from Rhodomyrtus psidioides // RSC Advances, 4 (2014), 26; 13514-13517. doi: 10.1039/c4ra00154k

  doipubs.rsc.org

Sažetak izlaganja sa skupa

• Smith, David Matthew ; Mihaljević, Branka ; Maltar- Strmečki, Nadica ; Balog, Tihomir | The Ruđer Bošković Institute: food for thought // Arhiv za higijenu rada i toksikologiju, 2018. str. 10-10

  hrcak.srce.hr

Neobjavljeni prilog sa skupa

• Bilić, Luka ; Barić, Danijela ; Banhatti, Radha Dilip ; Smith, David Matthew ; Kovačević, Borislav | Analysis of glycerol binding within the active site of B12‐dependent diol dehydratase; implications for catalysis and inhibition // 26th Croatian Meeting of Chemists and Chemical Engineers (26HSKIKI) and 4th Symposium Vladimir Prelog | Šibenik, Hrvatska, 09.04.2019-12.04.2019

• Bilić, Luka ; Barić , Danijela ; Banhatti, Radha Dilip ; Smith, David Matthew ; Kovačević, Borislav | The Role of Enzyme Dynamics in Understanding of Suicidal Inactivation of B12-dependent Diol Dehydratase // 2nd Mini symposium on radical enzymes | Zagreb, Hrvatska, 18.02.2019-18.02.2019

• Bilić, Luka ; Tomin, Marko ; Barić, Danijela ; Kovačević, Boris ; Smith, David Matthew | MD and DFT study of glycerol binding in B12-dependent diol dehydratase // Computational Chemistry Day 2018 | Zagreb, Hrvatska, 12.05.2018-12.05.2018

  bib.irb.hr

• Bilić, Luka ; Barić, Danijela ; Banhatti, Radha Dilip ; Smith, David Matthew ; Kovačević, Borislav | Computational study of glycerol binding within the active site of coenzyme B12-dependent diol dehydratase // Computational Chemistry Day 2019 | Zagreb, Hrvatska, 11.05.2019-11.05.2019

• Vučemilović-Alagić, Nataša ; Brkljača, Zlatko ; Smith, David Matthew ; Smith, Ana-Sunčana | Organization and Wetting of [C4Mim] [Ntf2] Ionic Liquid at the Neutral Sapphire Interface // Molecular Modelling Workshop | Erlangen, Njemačka, 04.04.2016-06.04.2016

  mmws2016.mgms-ds.de

• Vučemilović-Alagić, Nataša ; Brkljača, Zlatko ; Klimczak, Michael ; Wasserscheid, Peter ; Magerl, Andreas ; Smith, Ana-Sunčana ; Smith, David Matthew | Ionic liquids at interface // Workshop innovative surfaces and materials | Primošten, Hrvatska, 28.08.2016-31.08.2016

  mipomat-workshop.irb.hr

• Vučemilović-Alagić, Nataša ; Gaimann, Mario Udo ; Baer, Andreas ; Smith, Ana-Sunčana ; Smith, David Matthew | Application of a Jump-Diffusion Model to Solid-Liquid Interfaces in Ionic Liquids // DPG-Frühjahrstagung (DPG Spring Meeting) and EPS-CMD27 | Berlin, Njemačka, 11.03.2018-16.03.2018

• Vučemilović-Alagić, Nataša ; Stepić, Robert ; Berger, Daniel ; Wick, Christian ; Harting, Jens ; Smith, David Matthew ; Smith, Ana-Sunčana | Ionic liquids at saphire interface-The influence of charges // The 8th EAM Symposium | Bad Staffelstein, Njemačka, 21.11.2016-23.11.2016

• Bilić, Luka ; Tomin, Marko ; Barić, Danijela ; Kovačević, Borislav ; Smith, David Matthew | 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, 01.01.2018-01.01.2018

• 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, 15.03.2011-18.03.2011

• Brkljača, Zlatko ; Smith, Ana-Sunčana ; Smith, David M. | Conformational study of small peptides and relation to spectroscopy // EAM Winter School | Kirchberg am Wagram, Austrija, 15.03.2011-18.03.2011

• 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, 10.10.2010-13.10.2010

• Miličević, Zoran ; Smith, David M. ; Smith, Ana-Sunčana | Electrophoretic mobility of hydrophobic particles // International Workshop on Modeling, Simulation and Optimization | Erlangen, Njemačka, 10.10.2010-13.10.2010

• Čondić-Jurkić, Karmen ; Smith, David M. | Differential Binding Affinity to PFL of Substrate Pyruvate and Inhibitor Oxamate From Thermodynamic Cycle // Biomolecular Modeling Retreat | Stradbroke Island, Australija, 08.09.2008-12.09.2008

Diplomski rad

• Miličević, Zoran | Proučavanje hidratacije hidrofobnih čestica molekularno dinamičkim simulacijama / Smith, David Matthew (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2009

• Brkljača, Zlatko | Simulacija strukture metionin-enkefalina i njegovog neprirodnog analoga metodom molekulske dinamike / Smith, David (mentor). | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2009

• Čondić-Jurkić, Karmen | Računalna studija mehanizma piruvat-formijat-liaze / Maksić, Zvonimir B. (mentor); Smith, David M. (neposredni voditelj) . | Zagreb, Prirodoslovno-matematički fakultet, Zagreb, 2006

Doktorska disertacija

• Miličević, Zoran | The role of water in the electrophoretic mobility of hydrophobic objects / Smith, Ana Sunčana (mentor); Smith, David Matthew (neposredni voditelj) . | Erlangen, Njemačka, 2016

  opus4.kobv.de

• Brkljača, Zlatko | Application of Computational Methods to the Structural and Functional Properties of Flexible Chiral Molecules / Smith, Ana-Sunčana (mentor); Smith, David Matthew (neposredni voditelj) . | Erlangen, Njemačka, 2016

  opus4.kobv.de

• 05. –                Member of the American Chemical Society.
• 04. –                Member of the World Association of Theoretically Oriented Chemists.
• 04. –                Member of the Croatian Chemical Society
• 96. – 03.           Member of the Royal Australian Chemical Institute.