The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate‐Lyase von Hanževački, Marko, Čondić‐Jurkić, Karmen, Banhatti, Radha Dilip, Smith, Ana‐Sunčana, Smith, David M.

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Calculation of the CD Spectrum of a Peptide from Its Conformational Phase Space: The Case of Met-enkephalin and Its Unnatural Analogue von Brkljača, Zlatko, Čondić-Jurkić, Karmen, Smith, Ana-Sunčana, Smith, David M

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Sharing Data from Molecular Simulations von Abraham, Mark, Apostolov, Rossen, Barnoud, Jonathan, Bauer, Paul, Blau, Christian, Bonvin, Alexandre M.J.J, Chavent, Matthieu, Chodera, John, Čondić-Jurkić, Karmen, Delemotte, Lucie, Grubmüller, Helmut, Howard, Rebecca J, Jordan, E. Joseph, Lindahl, Erik, Ollila, O. H. Samuli, Selent, Jana, Smith, Daniel G. A, Stansfeld, Phillip J, Tiemann, Johanna K.S, Trellet, Mikael, Woods, Christopher, Zhmurov, Artem

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Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate–Lyase von Hanževački, Marko, Banhatti, Radha Dilip, Čondić-Jurkić, Karmen, Smith, Ana-Sunčana, Smith, David M

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Sharing Data from Molecular Simulations von Abraham, Mark James, Apostolov, Rossen Pavlov, Barnoud, Jonathan, Bauer, Paul, Blau, Christian, Bonvin, Alexandre M.J.J, Chavent, Matthieu, Chodera, John Damon, Čondić-Jurkić, Karmen, Delemotte, Lucie, Grubmüller, Helmut, Howard, Rebecca J, Jordan, E. Joseph, Lindal, Erik, Ollila, O.H. Samuli, Selent, Jana, Smith, Daniel G. A, Stansfeld, Phill James, Tiemann, Johanna K. S, Trellet, Mikael, Woods, Christopher J, Zhmurov, Artem

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compound QM/MM procedure: Comparative performance on a pyruvate formate-lyase model system von Condic-Jurkic, Karmen, Zipse, Hendrik, Smith, David M

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On the modeling of arginine-bound carboxylates: A case study with Pyruvate Formate-Lyase von Čondić-Jurkić, Karmen, Perchyonok, V. Tamara, Zipse, Hendrik, Smith, David M.

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The Protonation States of the Active-Site Histidines in (6–4) Photolyase von Condic-Jurkic, Karmen, Smith, Ana-Sunčana, Zipse, Hendrik, Smith, David M

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Structure of a lipid A phosphoethanolamine transferase suggests how conformational changes govern substrate binding von Anandan, Anandhi, Evans, Genevieve L., Condic-Jurkic, Karmen, O’Mara, Megan L., John, Constance M., Phillips, Nancy J., Jarvis, Gary A., Wills, Siobhan S., Stubbs, Keith A., Moraes, Isabel, Kahler, Charlene M., Vrielink, Alice

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Structural and dynamic perspectives on the promiscuous transport activity of P-glycoprotein von Subramanian, Nandhitha, Condic-Jurkic, Karmen, O’Mara, Megan L.

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Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2‑Dependent Enzymes von Mohamed, A. Elaaf, Condic-Jurkic, Karmen, Ahmed, F. Hafna, Yuan, Peng, O’Mara, Megan L, Jackson, Colin J, Coote, Michelle L

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Rv2074 is a novel F sub(420)H sub(2)-dependent biliverdin reductase in Mycobacterium tuberculosis von Ahmed, FHafna, Mohamed, AElaaf, Carr, Paul D, Lee, Brendon M, Condic-Jurkic, Karmen, O'Mara, Megan L, Jackson, Colin J

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Simple Design of an Enzyme-Inspired Supported Catalyst Based on a Catalytic Triad von Nothling, Mitchell D., Ganesan, Aravindhan, Condic-Jurkic, Karmen, Pressly, Eric, Davalos, Ashley, Gotrik, Michael R., Xiao, Zeyun, Khoshdel, Ezat, Hawker, Craig J., O'Mara, Megan L., Coote, Michelle L., Connal, Luke A.

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Rv2074 is a novel F 420 H 2 ‐dependent biliverdin reductase in Mycobacterium tuberculosis von Ahmed, F. Hafna, Mohamed, A. Elaaf, Carr, Paul D., Lee, Brendon M., Condic‐Jurkic, Karmen, O'Mara, Megan L., Jackson, Colin J.

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Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F 420 H 2 -Dependent Enzymes von Mohamed, A Elaaf, Condic-Jurkic, Karmen, Ahmed, F Hafna, Yuan, Peng, O'Mara, Megan L, Jackson, Colin J, Coote, Michelle L

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Simple Design of an Enzyme-Inspired Supported Catalyst Based on a Catalytic Triad von Nothling, Mitchell D., Ganesan, Aravindhan, Condic-Jurkic, Karmen, Pressly, Eric, Davalos, Ashley, Gotrik, Michael R., Xiao, Zeyun, Khoshdel, Ezat, Hawker, Craig J., O’Mara, Megan L., Coote, Michelle L., Connal, Luke A.

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Molecular Dynamics Software Interoperability Workshop Report von Condic-Jurkic, Karmen

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MD simulations of P-glycoprotein started from three different crystal strucures: 3G5U, 4M1M and 4KSB von Condic-Jurkic, Karmen

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Enzyme Inspired Catalysts von Condic-Jurkic, Karmen

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MD Simulations of Lipid A Phosphoethanol Transferase from Neisseria meningitidis (NmEptA) in pure DPPE and mixed PE/PG bilayer von Condic-Jurkic, Karmen

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