Skip to main content

Selected Publications

  • Zlatko Brkljača, Momir Mališ, David M. Smith, Ana-Sunčana Smith. Calculating CD Spectra of Flexible Peptides: An Assessment of TD-DFT Functionals. J. Chem. Theory Comput., 10 (2014) 3270–3279
  • Ivan Dragičević, Danijela Barić, Borislav Kovačević, Bernard T. Golding, David M. Smith. Non-enzymatic Ribonucleotide Reduction in the Prebiotic Context.  Chem. Eur. J., 21 (2015), 6132-6143
  • Antonio Prlj, Nađa Došlić, Clemence Corminboeuf. How does tetraphenylethylene relax from its excited states? Phys.Chem.Chem.Phys., 18 (2015) 11606-11609
  • Jittima Thisuwan, Sermsiri Chaiwongwattana, Marin Sapunar, Kritsana Sagarik, Nađa Došlić. Photochemical deactivation pathways of microsolvated hydroxylamine. J. Photochem. Photobiol. A-Chem., 328 (2016), 10–15
  • Momir Mališ, Nađa Došlić. Nonradiative Relaxation Mechanisms of UV Excited Phenylalanine Residues: A Comparative Computational Study. Molecules 22 (2017) 493
  • Susanne F. Fenz, Timo Bihr, Daniel Schmidt, Rudolf Merkel, Udo Seifert, Kheya Sengupta, Ana-Suncana Smith. Membrane fluctuations mediate lateral interaction between cadherin bonds. Nat. Phys. ,13 (2017) 906-913
  • Darko Babić, David M. Smith. Localization improvement of deuterium uptake in hydrogen/deuterium exchange in proteins. ‎J. Chemometrics, 31 (2017) e2876-1-e2876-9
  • Momir Mališ, Jurica Novak, Goran Zgrablić, Francesca Parmigiani, Nađa Došlić. Mechanism of ultrafast non-reactive deactivation of the retinal chromophore in non-polar solvents. PhysChemChemPhys 19 (2017) 25970-25978.
  • Christian R. Wick, David M. Smith. Modeling the Reactions Catalyzed by Coenzyme B12 Dependent Enzymes: Accuracy and Cost-Quality Balance. J Phys Chem A., 122 (2018) 1747-1755
  • Borislav Kovačević, Danijela Barić, Darko Babić, Luka Bilić, Marko Hanževački, Gregory M. Sandala, Leo Radom, David M. Smith. Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12. J. Am. Chem. Soc. 140 (2018) 8487−8496.
  • Robert Stepić, Christian R. Wick, Vinzent Strobel, Daniel Berger, Nataša Vučemilović-Alagić, Marco Haumann, Peter Wasserscheid, Ana-Sunčana Smith, David M. Smith. Mechanism of the Water-Gas Shift Reaction Catalyzed by Efficient Ruthenium Based Catalysts:  A Computational and Experimental Study. Angew. Chem. Int. Ed. DOI: 10.1002/anie.201811627

Computational Solutions in the Life Sciences: The Importance of Molecular Flexibility (CompSoLS-MolFlex)

This site uses cookies.. Some of these cookies are essential, while others help us improve your experience by providing insights into how the site is being used. For more detailed information on the cookies we use, please check our Privacy Policy.

Customise settings
  • Necessary cookies enable core functionality. The website cannot function properly without these cookies, and can only be disabled by changing your browser preferences.