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Research Output 1992 2019

2019

A Nonionic Polyethylene Oxide (PEO) Surfactant Model: Experimental and Molecular Dynamics Studies of Kolliphor EL

Suys, E. J. A., Warren, D. B., Pham, A. C., Nowell, C. J., Clulow, A. J., Benameur, H., Porter, C. J. H., Pouton, C. W. & Chalmers, D. K., 1 Jan 2019, In : Journal of Pharmaceutical Sciences. 108, 1, p. 193-204 12 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Controlled Construction of Cyclic d / l Peptide Nanorods

Silk, M. R., Mohanty, B., Sampson, J. B., Scanlon, M. J., Thompson, P. E. & Chalmers, D. K., 8 Jan 2019, In : Angewandte Chemie - International Edition. 58, 2, p. 596-601 6 p.

Research output: Contribution to journalArticleResearchpeer-review

Improvement in the Predicted Partitioning of Alcohol and Polyethylene Oxide Groups Between Water and Octanol (logP) in Molecular Dynamics Simulations

Warren, D. B., McPhee, E., Birru, W. A., Benameur, H., Chalmers, D. K. & Pouton, C. W., 1 Jan 2019, In : Journal of Pharmaceutical Sciences. 108, 1, p. 214-222 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Location of Solvated Probe Molecules Within Nonionic Surfactant Micelles Using Molecular Dynamics

Warren, D. B., McPhee, E., Birru, W. A., Benameur, H., Chalmers, D. K. & Pouton, C. W., 1 Jan 2019, In : Journal of Pharmaceutical Sciences. 108, 1, p. 205-213 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Structural and functional characterisation of a novel peptide from the Australian sea anemone Actinia tenebrosa

Elnahriry, K. A., Wai, D. C. C., Krishnarjuna, B., Badawy, N. N., Chittoor, B., MacRaild, C. A., Williams-Noonan, B. J., Surm, J. M., Chalmers, D. K., Zhang, A. H., Peigneur, S., Mobli, M., Tytgat, J., Prentis, P. & Norton, R. S., 1 Oct 2019, In : Toxicon. 168, p. 104-112 9 p.

Research output: Contribution to journalArticleResearchpeer-review

2018

A Cyclic Peptide Inhibitor of the iNOS-SPSB Protein-Protein Interaction as a Potential Anti-Infective Agent

Sadek, M. M., Barlow, N., Leung, E. W. W., Williams-Noonan, B. J., Yap, B. K., Shariff, F. M., Caradoc-Davies, T. T., Nicholson, S. E., Chalmers, D. K., Thompson, P. E., Law, R. H. P. & Norton, R. S., 19 Oct 2018, In : ACS Chemical Biology. 13, 10, p. 2930-2938 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Cyclic Hexapeptide Mimics of the LEDGF Integrase Recognition Loop in Complex with HIV-1 Integrase

Northfield, S. E., Wielens, J., Headey, S. J., Williams-Noonan, B. J., Mulcair, M., Scanlon, M., Parker, M. W., Thompson, P. E. & Chalmers, D. K., 10 Aug 2018, In : ChemMedChem. 13, 15, p. 1555-1565 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Free Energy Methods in Drug Design: Prospects of "Alchemical Perturbation" in Medicinal Chemistry

Williams-Noonan, B. J., Yuriev, E. & Chalmers, D. K., 8 Feb 2018, In : Journal of Medicinal Chemistry. 61, 3, p. 638-649 12 p.

Research output: Contribution to journalReview ArticleResearchpeer-review

The influence and manipulation of acid/base properties in drug discovery

Manallack, D. T., Yuriev, E. & Chalmers, D. K., 1 Jul 2018, In : Drug Discovery Today: Technologies. 27, p. 41-47 7 p.

Research output: Contribution to journalReview ArticleOtherpeer-review

Open Access
File
2017

Computational Models of the Gastrointestinal Environment. 1. The Effect of Digestion on the Phase Behavior of Intestinal Fluids

Birru, W. A., Warren, D., Headey, S. J., Benameur, H., Porter, C., Pouton, C. W. & Chalmers, D. K., 6 Mar 2017, In : Molecular Pharmaceutics. 14, 3, p. 566-579 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Computational Models of the Intestinal Environment. 3. The Impact of Cholesterol Content and pH on Mixed Micelle Colloids

Suys, E. J. A., Warren, D. B., Porter, C. J. H., Benameur, H., Pouton, C. W. & Chalmers, D. K., 6 Nov 2017, In : Molecular Pharmaceutics. 14, 11, p. 3684-3697 14 p.

Research output: Contribution to journalArticleResearchpeer-review

How kanamycin A interacts with bacterial and mammalian mimetic membranes

John, T., Thomas, T., Abel, B., Wood, B. R., Chalmers, D. K. & Martin, L. L., 1 Nov 2017, In : Biochimica et Biophysica Acta - Biomembranes. 1859, 11, p. 2242-2252 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Parallel and antiparallel cyclic d/l peptide nanotubes

Silk, M. R., Newman, J., Ratcliffe, J. C., White, J. F., Caradoc-Davies, T., Price, J. R., Perrier, S., Thompson, P. E. & Chalmers, D. K., 2017, In : Chemical Communications. 53, 49, p. 6613-6616 4 p.

Research output: Contribution to journalArticleResearchpeer-review

Structure and activity of contryphan-Vc2: importance of the D-amino acid residue

Drane, S. B., Robinson, S. D., MacRaild, C., Chhabra, S., Chittoor, B., A V Morales, R., Leung, E. W. W., Belgi, A., Espino, S. S., Olivera, B. M., Robinson, A. J., Chalmers, D. K. & Norton, R. S., 1 Apr 2017, In : Toxicon : official journal of the International Society on Toxinology. 129, p. 113-122 10 p.

Research output: Contribution to journalArticleResearchpeer-review

2016

Beta amino acid-modified and fluorescently labelled kisspeptin analogues with potent KISS1R activity

Camerino, M., Liu, M., Moriya, S., Kitahashi, T., Mahgoub, A., Mountford, S., Chalmers, D. K., Soga, T., Parhar, I. & Thompson, P., 1 Jun 2016, In : Journal of Peptide Science. 22, 6, p. 406-414 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Determination of ligand binding modes in weak protein–ligand complexes using sparse NMR data

Mohanty, B., Williams, M., Doak, B. C., Vazirani, M., Ilyichova, O., Wang, G., Bermel, W., Simpson, J. S., Chalmers, D. K., King, G. F., Mobli, M. & Scanlon, M. J., Nov 2016, In : Journal of Biomolecular NMR. 66, 3, p. 195-208 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Fragment based strategies for discovery of novel HIV-1 reverse transcriptase and integrase inhibitors

Latham, C. F., La, J., Tinetti, R. N., Chalmers, D. K. & Tachedjian, G., 2016, In : Current Topics in Medicinal Chemistry. 16, 10, p. 1135-1153 19 p.

Research output: Contribution to journalArticleResearchpeer-review

Homology modeling and docking evaluation of human muscarinic acetylcholine receptors

Thomas, T., Chalmers, D. K. & Yuriev, E., 2016, Muscarinic Receptor: From Structure to Animal Models. Myslivecek, J. & Jakubik, J. (eds.). New York NY USA: Springer, Vol. 107. p. 15-35 21 p. (Neuromethods).

Research output: Chapter in Book/Report/Conference proceedingChapter (Book)Researchpeer-review

Ligand binding pathways of clozapine and haloperidol in the dopamine D2 and D3 receptors

Thomas, T., Yuriev, E. & Chalmers, D. K., 22 Feb 2016, In : Journal of Chemical Information and Modeling. 56, 2, p. 308-321 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Redox-stable cyclic peptide inhibitors of the SPSB2-iNOS interaction

Yap, B. K., Harjani, J. R., Leung, E. W. W., Nicholson, S. E., Scanlon, M. J., Chalmers, D. K., Thompson, P. E., Baell, J. B. & Norton, R. S., 1 Mar 2016, In : FEBS Letters. 590, 6, p. 696-704 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Structure–activity studies of β-hairpin peptide inhibitors of the Plasmodium falciparum AMA1–RON2 interaction

Wang, G., Drinkwater, N., Drew, D. R., MacRaild, C. A., Chalmers, D. K., Mohanty, B., Lim, S. S., Anders, R. F., Beeson, J. G., Thompson, P. E., McGowan, S., Simpson, J. S., Norton, R. S. & Scanlon, M. J., 9 Oct 2016, In : Journal of Molecular Biology. 428, 20, p. 3986-3998 13 p.

Research output: Contribution to journalArticleResearchpeer-review

2015

Design, synthesis, and biological evaluation of tetra-substituted thiophenes as inhibitors of p38alpha MAPK

Vinh, N., Devine, S., Munoz, L., Ryan, R. M., Wang, B. H., Krum, H., Chalmers, D. K., Simpson, J. S. & Scammells, P. J., 2015, In : ChemistryOpen. 4, 1, p. 56 - 64 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
File

Identification of mechanistically distinct inhibitors of HIV-1 reverse transcriptase through fragment screening

La, J., Latham, C. F. M., Tinetti, R. N., Johnson, A. P., Tyssen, D. P., Huber, K. D., Sluis-Cremer, N., Simpson, J. S., Headey, S. J., Chalmers, D. K. & Tachedjian, G., 2015, In : Proceedings of the National Academy of Sciences. 112, 22, p. 6979-6984 6 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access

Propargyloxyproline regio- and stereoisomers for click-conjugation of peptides: synthesis and application in linear and cyclic peptides

Northfield, S. E., Mountford, S. J., Wielens, J., Liu, M., Zhang, L., Herzog, H., Holliday, N. D., Scanlon, M., Parker, M. W., Chalmers, D. K. & Thompson, P., 2015, In : Australian Journal of Chemistry. 68, 9, p. 1365-1372 8 p.

Research output: Contribution to journalArticleResearchpeer-review

2014

A potent cyclic peptide targeting SPSB2 protein as a potential anti-infective agent

Yap, B. K., Leung, E. W. W., Yagi, H., Galea, C., Chhabra, S., Chalmers, D. K., Nicholson, S. E., Thompson, P. & Norton, R. S., 2014, In : Journal of Medicinal Chemistry. 57, 16, p. 7006 - 7015 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Digestion of phospholipids after secretion of bile into the duodenum changes the phase behavior of bile components

Birru, W. A., Warren, D., Ibrahim, A. M. H., Williams, H. D., Benameur, H., Porter, C. J., Chalmers, D. K. & Pouton, C. W., 2014, In : Molecular Pharmaceutics. 11, 8, p. 2825 - 2834 10 p.

Research output: Contribution to journalArticleResearchpeer-review

Homology modeling of human muscarinic acetylcholine receptors

Thomas, T., McLean, K. C., McRobb, F. M., Manallack, D. T., Chalmers, D. K. & Yuriev, E., 2014, In : Journal of Chemical Information and Modeling. 54, 1, p. 243 - 253 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Toward activated homology models of the human M1 muscarinic acetylcholine receptor

Chin, S. P., Buckle, M. J. C., Chalmers, D. K., Yuriev, E. & Doughty, S. W., 2014, In : Journal of Molecular Graphics and Modelling. 49, p. 91 - 98 8 p.

Research output: Contribution to journalArticleResearchpeer-review

2013

(+)-Fluorenylethylchloroformate (FLEC) - improved synthesis for application in chiral analysis and peptidomimetic synthesis

Camerino, M. A., Chalmers, D. K. & Thompson, P., 2013, In : Organic and Biomolecular Chemistry. 11, 16, p. 2571 - 2573 3 p.

Research output: Contribution to journalArticleResearchpeer-review

A chemogenomic analysis of ionization constants-implications for drug discovery

Manallack, D. T., Prankerd, R. J., Nassta, G., Ursu, O., Oprea, T. I. & Chalmers, D. K., 2013, In : ChemMedChem. 8, 2, p. 242 - 255 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Glyceride lipid formulations: Molecular dynamics modeling of phase behavior during dispersion and molecular interactions between drugs and excipients

Warren, D., King, D. T., Benameur, H., Pouton, C. W. & Chalmers, D. K., 2013, In : Pharmaceutical Research. 30, 12, p. 3238 - 3253 16 p.

Research output: Contribution to journalArticleResearchpeer-review

L-aminoacyl-triazine derivatives are isoform-selective PI3KB inhibitors that target nonconserved Asp862 of PI3KB

Pinson, J-A., Zheng, Z., Miller, M. S., Chalmers, D. K., Jennings, I. & Thompson, P., 2013, In : A C S Medicinal Chemistry Letters. 4, 2, p. 206 - 210 5 p.

Research output: Contribution to journalArticleResearchpeer-review

Parallel screening of low molecular weight fragment libraries: Do differences in methodology affect hit identification?

Wielens, J., Headey, S. J., Rhodes, D. I., Mulder, R. J., Dolezal, O., Deadman, J. J., Newman, J., Chalmers, D. K., Parker, M. W., Peat, T. & Scanlon, M., 2013, In : Journal of Biomolecular Screening. 18, 2, p. 147 - 159 13 p.

Research output: Contribution to journalArticleResearchpeer-review

The acid/base profile of the human metabolome and natural products

Manallack, D. T., Dennis, M., Kelly, M. R., Prankerd, R. J., Yuriev, E. & Chalmers, D. K., 2013, In : Molecular Informatics. 32, 5-6, p. 505 - 515 11 p.

Research output: Contribution to journalArticleResearchpeer-review

The significance of acid/base properties in drug discovery

Manallack, D. T., Prankerd, R. J., Yuriev, E., Oprea, T. I. & Chalmers, D. K., 2013, In : Chemical Society Reviews. 42, 2, p. 485 - 496 12 p.

Research output: Contribution to journalArticleResearchpeer-review

2012

Protein structure prediction based on optimal hydrophobic core formation

Nazmul, R., Chetty, M. R., Samudrala, R. & Chalmers, D. K., 2012, 2012 IEEE World Congress on Computational Intelligence. Essam, D. & Sarker, R. (eds.). Piscataway NJ USA: IEEE, Institute of Electrical and Electronics Engineers, p. 1856 - 1864 9 p.

Research output: Chapter in Book/Report/Conference proceedingConference PaperResearchpeer-review

Synthesis and pharmacological evaluation of 4-iminothiazolidinones for inhibition of PI3 kinase

Pinson, J-A., Schmidt-Kittler, O., Frazzetto, M., Zheng, Z., Jennings, I., Kinzler, K., Vogelstein, B., Chalmers, D. K. & Thompson, P., 2012, In : Australian Journal of Chemistry. 65, 10, p. 1396 - 1404 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Virtual screening using a conformationally flexible target protein: models for ligand binding to p38 alpha MAPK

Vinh, N., Simpson, J. S., Scammells, P. J. & Chalmers, D. K., 2012, In : Journal of Computer-Aided Molecular Design. 26, 4, p. 409 - 423 15 p.

Research output: Contribution to journalArticleResearchpeer-review

2011

Corrigendum: Fragment-Based Design of Ligands Targeting a Novel Site on the Integrase Enzyme of Human Immunodeficiency Virus1

Wielens, J., Headey, S. J., Deadman, J. J., Rhodes, D. I., Parker, M. W., Chalmers, D. K. & Scanlon, M. J., 4 Apr 2011, In : ChemMedChem. 6, 4, p. 583 1 p.

Research output: Contribution to journalComment / DebateOtherpeer-review

Discovery of 7-hydroxy-6-methoxy-2-methyl-3-(3,4,5-trimethoxybenzoyl)benzo[b]furan (BNC105), a tubulin polymerization inhibitor with potent antiproliferative and tumor vascular disrupting properties

Flynn, B., Gurmit, G., Grobelny, D., Chaplin, J., Paul, D., Leske, A., Lavranos, T., Chalmers, D., Charman, S., Kostewicz, E., Shackleford, D., Morizzi, J., Hamel, E., Jung, K. & Kremmidiotis, G., 2011, In : Journal of Medicinal Chemistry. 54, 17, p. 6014 - 6027 14 p.

Research output: Contribution to journalArticleResearchpeer-review

Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1

Wielens, J., Headey, S., Deadman, J., Rhodes, D., Le, G., Parker, M., Chalmers, D. & Scanlon, M., 2011, In : ChemMedChem. 6, 4, p. 258 - 261 4 p.

Research output: Contribution to journalArticleResearchpeer-review

Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment

Kufareva, I., Rueda, M., Katritch, V., Stevens, R. C., Abagyan, R., McRobb, F. M., Capuano, B., Crosby, I. T., Chalmers, D. K., Yuriev, E., Simms, J. W., Sexton, P., Wootten, D. L. & Hall, N. E., 2011, In : Structure. 19, 8, p. 1108 - 1126 19 p.

Research output: Contribution to journalArticleResearchpeer-review

Thiazolidinedione-based PI3K alpha inhibitors: an analysis of biochemical and virtual screening methods

Pinson, J-A., Schmidt-Kittler, O., Zhu, J., Jennings, I., Kinzler, K., Vogelstein, B., Chalmers, D. & Thompson, P., 2011, In : ChemMedChem. 6, 3, p. 514 - 522 9 p.

Research output: Contribution to journalArticleResearchpeer-review

Using molecular dynamics to study liquid phase behavior: Simulations of the ternary sodium laurate/sodium oleate/water system

King, D., Warren, D., Pouton, C. & Chalmers, D., 2011, In : Langmuir: the ACS journal of surfaces and colloids. 27, 18, p. 11381 - 11393 13 p.

Research output: Contribution to journalArticleResearchpeer-review

2010

Binding mode prediction of PDE4 inhibitors: a comparison of modelling methods

Neale, D., Thompson, P., White, P., Chalmers, D., Yuriev, E. & Manallack, D., 2010, In : Australian Journal of Chemistry. 63, 3, p. 396 - 404 9 p.

Research output: Contribution to journalArticleResearchpeer-review