• 01.96. – 09.99. Doktorski studij: Research School of Chemistry, Australian National University, Canberra, ACT, Australia. Završen s najvišom ocjenom. Voditelj: Prof. Leo Radom. Disertacija: Theoretical Studies of Coenzyme-B12-Dependent Reactions
• 03.95. – 11.95. Diplomski rad: Department of Chemistry, Australian National University. Završen s najvišom ocjenom  (first class honours in chemistry). Voditelj: Dr. Gad Fischer Radnja: An Ab Initio Study of the Electronic Spectrum of the Triazine Molecules
• 03.91. – 11.94. Prvostupnički studij kemije i matematike (Bachelor of Science). Department of Chemistry, Australian National University, Canberra, AU.
• 03.91. – 11.94. Prvostupnički studij ekonomije i statistike (Bachelor of Economics). Department of Economics, Australian National University, Canberra, AU.

• 07.15–10.16: Glavni istraživač na projektu Europskog Socijalnog Fonda program za istraživačke stipendije za profesionalni razvoj mladih istraživača i poslijedoktoranada pod nazivom „Mreže za profesionalno usavršavanje mladih znanstvenika u interdisciplinarnim istraživanjima inovativnih površina i materijala“. Vrijednost 2 mil. HRK.
• 01.15–12.19: Glavni istraživač projekta "Projekt razvoja karijera mladih istraživača - izobrazba novih doktora znanosti" (HRZZ) u vrijednosti 480 000 HRK.
• 07.14. – 07.18.  Voditelj istraživački projekta Hrvatska Zaklada na Znanost pod nazivom Computational Solutions in the Life Sciences: The Importance of Molecular Flexibility (CompSoLS-MolFlex), u vrijednosti 900.000 HRK kroz četiri godine.
• 09.13. – 10.15. Suradnik na projektu fonda Jedinstvo uz pomoć znanja pod nazivom Time resolved photoelectron spectroscopy as a probe for ultrafast excited state dynamics, unutar programa Research Cooperability, Crossing Borders, u vrijednosti 185.000 EUR kroz dvije godine.
• 07.13. – 01.17. Voditelj Management Work Package projekta unutar Seventh Framework Programme, pod nazivom InnoMol (FP7- REGPOT-2012-2013-1), u vrijednosti 4,7 milijuna EUR.
• 10.10. – 10.13.  Suradnik na projektu Computational Life Sciences on Open Shell Intermediates u okviru Research Group Linkage Programme. Projekt je financiran od strane Zaklade Alexander von Humboldt (AvH) u vrijednosti od 50,000 EUR na period od tri godine.
• 04.07 – 04.10. Koordinator pojekta unutar Sixth Framework Programme (FP6), pod nazivom Reinforcement of the Centre for Computational Solutions in the Life Sciences (EU-FP6-043749-ReCompSoLS), financiranog od strane Europske komisije, u vrijednosti od 380,000 EUR za period od tri godine. Projekt je uspješno završen, a sva financijska sredstva u potpunosti su isplaćena i iskorištena.
• 01.07. –  Voditelj temeljnog znanstvenog projekta Računalno proučavanje strukture i funkcije proteina (098-0982933-2937), financiranog od Ministarstva znanosti, obrazovanja i športa Republike Hrvatske, u vrijednosti od 90,000 HRK godišnje.
• 04.05. – 12.06. Voditelj temeljnog znanstvenog projekta Računalno proučavanje strukture i funkcije proteina (0098151), financiranog od Ministarstva znanosti, obrazovanja i športa Republike Hrvatske, u vrijednosti od 30,000 HRK godišnje.

• Otvorene znanstvene infrastrukturne platforme za inovativne primjene u gospodarstvu i društvu - O-ZIP

  23.04.2018 - 23.12.2023 | 547 199 999,95 HRK

  CroRISIRB

• Mreže za profesionalno usavršavanje mladih znanstvenika u interdisciplinarnim istraživanjima inovativnih površina i materijala - MIPoMat

  30.06.2015 - 29.09.2016 | 2 000 000,00 HRK

  CroRISIRB

• Računalna rješenja u bioznanostima: Značaj savitljivosti molekula - CompSoLS-MolFlex

  15.07.2014 - 14.07.2018 | 119 450,53 EUR

  CroRISIRB

• Computational Studies of the Reaction Catalyzed by Methymalonyl-CoA Mutase

  01.05.2009 - 05.07.2009 | 62 900,00 HRK

  CroRISIRB

• Osnaživanje Centra za računalna rješenja u životnim znanostima - RECOMPSOLS

  01.04.2007 - 31.03.2010 | 381 480,00 EUR

  CroRISIRB

• Računalno proučavanje strukture i funkcije proteina

  01.01.2007 - 01.01.2009 | 0,00 EUR

  CroRISIRB

• 11.08.   Dobitnik Godišnje nagrade Hrvatskog kemijskog društva “Lavoslav Ružička” za 2008. godinu
• 04.04. – 04.05.  Povratnička stipendija Zaklade Alexander von Humboldt za zemlje Srednje i Istočne Europe, za rad na Institutu Ruđer Bošković
• 01.05.   Donacija Zaklade Alexander von Humboldt u obliku računalnog klastera vrijednog 20,000 EUR, instaliranog na Institutu Ruđer Bošković
• 11.03. – 02.04.  Postdoktorska stipendija DFG (Deutsche Forschungsgemeinschaft) za rad na Kemijskom odjelu Sveučilišta Ludwig-Maximilians, München, Njemačka
• 03.02. – 10.03.  Stipendija Zaklade Alexander von Humboldt (AvH) za boravak i rad na Kemijskom odjelu Sveučilišta Ludwig-Maximilians, München, Njemačka
• 04.01.   Dobitnik Dekanove nagrade za kemiju, za najbolju disertaciju u 2000. godini, na Research School of Chemistry, Australian National University, Canberra, Australija
• 01.96. – 09.99.  Stipendija australske države najboljim studentima za doktorski studij (Australian postgraduate award)
• 03.95. – 11.95.  Stipendija Research School of Chemistry najboljim studentima za izradu diplomskog rada, Australian National University, Canberra, Australija
• 12.94. – 03.95.  Summer Research Scholarship, stipendija najboljim studentima za izradu kratkog istraživačkog projekta, Research School of Chemistry, Australian National University, Canberra, Australija

• 10.11- Predavanja iz kolegija Računarska kemija u okviru poslijediplomskog studija Medicinska kemija na Sveučilištu u Rijeci.
• 09.07 i 09.09  Praktikum iz metoda molekularne dinamike and QM/MM računa na znanstvenim skupovima u Opatiji i Primoštenu (vidi dolje organizacijske sposobnosti)
• 03.95. – 10.98. Asistent na kolegiju Chemistry A11 (uvodni kolegij za studente prve godine dodpilomskog studija), Department of Chemistry, Australian National University.
• 03.95. – 10.97. Pomoć pri učenju i instrukcije za velik broj srednjoškolskih učenika, za područje kemije, matematike, fizike i ekonomije.

• 10.11   Predavanja iz kolegija Računarska kemija u okviru poslijediplomskog studija Medicinska kemija na Sveučilištu u Rijeci.
• 09.07 i 09.09   Praktikum iz metoda molekularne dinamike and QM/MM računa na znanstvenim skupovima u Opatiji i Primoštenu (vidi dolje organizacijske sposobnosti)

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 sažetaka s konferencije

• 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

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

Izvorni znanstveni rad

• Höllring, Kevin; Vučemilović-Alagić, Nataša; Smith, David M.; Smith, Ana-Sunčana | Temperature-dependent structural evolution from order to disorder in sapphire-supported imidazolium ionic liquid films // Journal of molecular liquids, 438 (2025), 128602, 9. doi: 10.1016/j.molliq.2025.128602

  doizenodo.orgdoi.orgfulir.irb.hrwww.sciencedirect.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

  doiwww.sciencedirect.comfulir.irb.hrarxiv.org

• Baer, Andreas; Wawra, Simon E.; Bielmeier, Kristina; Uttinger, Maximilian J.; Smith, David Matthew; Peukert, Wolfgang; Walter, Johannes; Smith, Ana‐Sunčana | The Stokes–Einstein–Sutherland Equation at the Nanoscale Revisited // Small, 20 (2024), 6; 2304670, 9. doi: 10.1002/smll.202304670

  doionlinelibrary.wiley.comfulir.irb.hr

• Livraghi, Mattia; Pahi, Sampanna; Nowakowski, Piotr; Smith, David Matthew; 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.orgfulir.irb.hr

• Höllring, Kevin; Baer, Andreas; Vučemilović-Alagić, Nataša; Smith, David Matthew; 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

  doiwww.sciencedirect.comfulir.irb.hr

• Wick, Christian R.; Topraksal, Ece; Smith, David M.; Smith, Ana-Sunčana | Evaluating the predictive character of the method of constrained geometries simulate external force with density functional theory // Forces in mechanics, 9 (2022), 100143, 13. doi: 10.1016/j.finmec.2022.100143

  doiwww.sciencedirect.comfulir.irb.hr

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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

• 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. ; 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

• 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

• 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

• 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

• 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

• 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

• 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. ; 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

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

• 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

• 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

• 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 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

• 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

• 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. ; 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 | 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

• 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

• 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 | 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. ; 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. ; 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

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 | 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 ; 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

• 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 ; 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

• 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

• 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

• 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

• 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 ; 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

• 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

• 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

• 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

• 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

• 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 (sveučilišni)

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

• Miličević, Zoran | Proučavanje hidratacije hidrofobnih čestica molekularno dinamičkim simulacijama / Smith, David Matthew (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

Doktorski rad

• 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

• Čondić-Jurkić, Karmen | Strategies in the Computational Modelling of Biological Systems: Case Studies with Radical Enzymes / Smith, David Matthew ; Smith, Ana-Sunčana (mentor). | Erlangen, Njemačka, Friedrich-Alexander-Universität Erlangen-Nürnberg, 2013

  fulir.irb.hr

• 05. – American Chemical Society
• 04. – World Association of Theoretically Oriented Chemists
• 04. – Hrvatsko kemijsko društvo
• 96. – 03. Royal Australian Chemical Institute