| Structure of a lipid A phosphoethanolamine transferase suggests how conformational changes govern substrate binding A Anandan, GL Evans, K Condic-Jurkic, ML O’Mara, CM John, NJ Phillips, ... Proceedings of the National Academy of Sciences 114 (9), 2218-2223, 2017 | 127 | 2017 |
| Simple design of an enzyme-inspired supported catalyst based on a catalytic triad MD Nothling, A Ganesan, K Condic-Jurkic, E Pressly, A Davalos, ... Chem 2 (5), 732-745, 2017 | 58 | 2017 |
| Structural and dynamic perspectives on the promiscuous transport activity of P-glycoprotein N Subramanian, K Condic-Jurkic, ML O’Mara Neurochemistry international 98, 146-152, 2016 | 47 | 2016 |
| The reliability of molecular dynamics simulations of the multidrug transporter P-glycoprotein in a membrane environment K Condic-Jurkic, N Subramanian, AE Mark, ML O’Mara PLoS One 13 (1), e0191882, 2018 | 40 | 2018 |
| Identification of possible binding sites for morphine and nicardipine on the multidrug transporter P-glycoprotein using umbrella sampling techniques N Subramanian, K Condic-Jurkic, AE Mark, ML O’Mara Journal of chemical information and modeling 55 (6), 1202-1217, 2015 | 37 | 2015 |
| Sharing data from molecular simulations M Abraham, R Apostolov, J Barnoud, P Bauer, C Blau, AMJJ Bonvin, ... Journal of chemical information and modeling 59 (10), 4093-4099, 2019 | 32 | 2019 |
| Rv2074 is a novel F420H2‐dependent biliverdin reductase in Mycobacterium tuberculosis FH Ahmed, AE Mohamed, PD Carr, BM Lee, K Condic‐Jurkic, ML O'Mara, ... Protein Science 25 (9), 1692-1709, 2016 | 32 | 2016 |
| The protonation states of the active-site histidines in (6–4) photolyase K Condic-Jurkic, AS Smith, H Zipse, DM Smith Journal of chemical theory and computation 8 (3), 1078-1091, 2012 | 22 | 2012 |
| Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes AE Mohamed, K Condic-Jurkic, FH Ahmed, P Yuan, ML O’Mara, ... Biochemistry 55 (49), 6908-6918, 2016 | 18 | 2016 |
| Calculation of the CD spectrum of a peptide from its conformational phase space: the case of Met-enkephalin and its unnatural analogue Z Brkljaca, K Condic-Jurkic, AS Smith, DM Smith Journal of chemical theory and computation 8 (5), 1694-1705, 2012 | 16 | 2012 |
| On the modeling of arginine‐bound carboxylates: A case study with Pyruvate Formate‐Lyase K Čondić‐Jurkić, VT Perchyonok, H Zipse, DM Smith Journal of computational chemistry 29 (14), 2425-2433, 2008 | 13 | 2008 |
| A compound QM/MM procedure: Comparative performance on a pyruvate formate‐lyase model system K Condic‐Jurkic, H Zipse, DM Smith Journal of computational chemistry 31 (5), 1024-1035, 2010 | 6 | 2010 |
| Exploring reactive conformations of coenzyme a during binding and unbinding to pyruvate formate–lyase M Hanzevacki, RD Banhatti, K Condic-Jurkic, AS Smith, DM Smith The Journal of Physical Chemistry A 123 (43), 9345-9356, 2019 | 5 | 2019 |
| The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate‐Lyase M Hanževački, K Čondić‐Jurkić, RD Banhatti, AS Smith, DM Smith Chemistry–A European Journal 25 (37), 8741-8753, 2019 | 5 | 2019 |
| The Influence of Acetylation in the Active Site on Enzyme Dynamics in Pyruvate Formate-Lyase M Hanževački, K Čondić-Jurkić, RD Banhatti, AS Smith, DM Smith Computational modeling of glycyl radical enzymes: Novel insights to the …, 2020 | | 2020 |
| MDbox: a cloud-based repository for molecular dynamics simulations K Condic-Jurkic, M Gregson EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 46, S273-S273, 2017 | | 2017 |
| Insights into the operations of a promiscuous drug trafficker: The story of P-glycoprotein K Condic-Jurkic, N Subramanian, AE Mark, M O'Mara European Biophysics Journal with Biophysics Letters 44, S164-S164, 2015 | | 2015 |
| Potential Coupling of Chemical and Conformational Changes in Pyruvate Formate-Lyase During the Catalysis K Čondić-Jurkić, AS Smith, DM Smith Summer School" Fundamental Problems in Statistical Physics", 2013 | | 2013 |
| Strategies in the Computational Modelling of Biological Systems: Case Studies with Radical Enzymes K Condic-Jurkic PQDT-Global, 2013 | | 2013 |
| Free Energy Landscape for Entrance Pathway of CoA into the Active Site of Pyruvate-Formate Lyase K Čondić-Jurkić, AS Smith, DM Smith Verhandlungen der Deutschen physikalischen Gesellschaft, 2012 | | 2012 |
