Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 13

1.

Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate-Lyase.

Hanževački M, Banhatti RD, Čondić-Jurkić K, Smith AS, Smith DM.

J Phys Chem A. 2019 Oct 17. doi: 10.1021/acs.jpca.9b06913. [Epub ahead of print]

PMID:
31580071
2.

Sharing Data from Molecular Simulations.

Abraham M, Apostolov R, Barnoud J, Bauer P, Blau C, Bonvin AMJJ, Chavent M, Chodera J, Čondić-Jurkić K, Delemotte L, Grubmüller H, Howard RJ, Jordan EJ, Lindahl E, Ollila OHS, Selent J, Smith DGA, Stansfeld PJ, Tiemann JKS, Trellet M, Woods C, Zhmurov A.

J Chem Inf Model. 2019 Oct 11. doi: 10.1021/acs.jcim.9b00665. [Epub ahead of print]

PMID:
31525920
3.

The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase.

Hanževački M, Čondić-Jurkić K, Banhatti RD, Smith AS, Smith DM.

Chemistry. 2019 Jul 2;25(37):8741-8753. doi: 10.1002/chem.201900663. Epub 2019 May 9.

PMID:
30901109
4.

The reliability of molecular dynamics simulations of the multidrug transporter P-glycoprotein in a membrane environment.

Condic-Jurkic K, Subramanian N, Mark AE, O'Mara ML.

PLoS One. 2018 Jan 25;13(1):e0191882. doi: 10.1371/journal.pone.0191882. eCollection 2018.

5.

Structure of a lipid A phosphoethanolamine transferase suggests how conformational changes govern substrate binding.

Anandan A, Evans GL, Condic-Jurkic K, O'Mara ML, John CM, Phillips NJ, Jarvis GA, Wills SS, Stubbs KA, Moraes I, Kahler CM, Vrielink A.

Proc Natl Acad Sci U S A. 2017 Feb 28;114(9):2218-2223. doi: 10.1073/pnas.1612927114. Epub 2017 Feb 13.

6.

Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes.

Mohamed AE, Condic-Jurkic K, Ahmed FH, Yuan P, O'Mara ML, Jackson CJ, Coote ML.

Biochemistry. 2016 Dec 13;55(49):6908-6918. Epub 2016 Nov 30.

PMID:
27951661
7.

Rv2074 is a novel F420 H2 -dependent biliverdin reductase in Mycobacterium tuberculosis.

Ahmed FH, Mohamed AE, Carr PD, Lee BM, Condic-Jurkic K, O'Mara ML, Jackson CJ.

Protein Sci. 2016 Sep;25(9):1692-709. doi: 10.1002/pro.2975. Epub 2016 Jul 17.

8.

Structural and dynamic perspectives on the promiscuous transport activity of P-glycoprotein.

Subramanian N, Condic-Jurkic K, O'Mara ML.

Neurochem Int. 2016 Sep;98:146-52. doi: 10.1016/j.neuint.2016.05.005. Epub 2016 May 12. Review.

PMID:
27180050
9.

Identification of Possible Binding Sites for Morphine and Nicardipine on the Multidrug Transporter P-Glycoprotein Using Umbrella Sampling Techniques.

Subramanian N, Condic-Jurkic K, Mark AE, O'Mara ML.

J Chem Inf Model. 2015 Jun 22;55(6):1202-17. doi: 10.1021/ci5007382. Epub 2015 May 18.

PMID:
25938863
10.

Calculation of the CD Spectrum of a Peptide from Its Conformational Phase Space: The Case of Met-enkephalin and Its Unnatural Analogue.

Brkljača Z, Čondić-Jurkić K, Smith AS, Smith DM.

J Chem Theory Comput. 2012 May 8;8(5):1694-705. doi: 10.1021/ct200868y. Epub 2012 Apr 10.

PMID:
26593663
11.

The Protonation States of the Active-Site Histidines in (6-4) Photolyase.

Condic-Jurkic K, Smith AS, Zipse H, Smith DM.

J Chem Theory Comput. 2012 Mar 13;8(3):1078-91. doi: 10.1021/ct2005648. Epub 2012 Feb 9.

PMID:
26593369
12.

A compound QM/MM procedure: comparative performance on a pyruvate formate-lyase model system.

Condic-Jurkic K, Zipse H, Smith DM.

J Comput Chem. 2010 Apr 15;31(5):1024-35. doi: 10.1002/jcc.21389.

PMID:
19847785
13.

On the modeling of arginine-bound carboxylates: a case study with Pyruvate Formate-Lyase.

Condić-Jurkić K, Perchyonok VT, Zipse H, Smith DM.

J Comput Chem. 2008 Nov 15;29(14):2425-33. doi: 10.1002/jcc.20984.

PMID:
18442083

Supplemental Content

Loading ...
Support Center