Journal Article: Molecular dynamics simulations support a preference of cyclotide kalata B1 for phosphatidylethanolamine phospholipids
Roseli, Ras Baizureen, Huang, Yen-Hua, Henriques, Sónia Troeira, Kaas, Quentin and Craik, David J. (2024). Molecular dynamics simulations support a preference of cyclotide kalata B1 for phosphatidylethanolamine phospholipids. Biochimica et Biophysica Acta (BBA) - Biomembranes, 1866 (3) 184268, 184268. doi: 10.1016/j.bbamem.2023.184268
Journal Article: Mechanistic aspects of thiol additions to Michael acceptors: insights from computations
Roseli, Ras Baizureen, Keto, Angus B. and Krenske, Elizabeth H. (2023). Mechanistic aspects of thiol additions to Michael acceptors: insights from computations. WIREs Computational Molecular Science, 13 (2) e1636, 1-16. doi: 10.1002/wcms.1636
Other Outputs: Application of molecular modelling techniques to guide the design of new molecules in material science and drug discovery
Roseli, Ras Baizureen Binti (2022). Application of molecular modelling techniques to guide the design of new molecules in material science and drug discovery. PhD Thesis, School of Chemistry and Molecular Biosciences, The University of Queensland. doi: 10.14264/807743e
Roseli, Ras Baizureen, Huang, Yen-Hua, Henriques, Sónia Troeira, Kaas, Quentin and Craik, David J. (2024). Molecular dynamics simulations support a preference of cyclotide kalata B1 for phosphatidylethanolamine phospholipids. Biochimica et Biophysica Acta (BBA) - Biomembranes, 1866 (3) 184268, 184268. doi: 10.1016/j.bbamem.2023.184268
Mechanistic aspects of thiol additions to Michael acceptors: insights from computations
Roseli, Ras Baizureen, Keto, Angus B. and Krenske, Elizabeth H. (2023). Mechanistic aspects of thiol additions to Michael acceptors: insights from computations. WIREs Computational Molecular Science, 13 (2) e1636, 1-16. doi: 10.1002/wcms.1636
Endo selectivity in the (4 + 3) cycloaddition of oxidopyridinium ions
Sungnoi, Wanna, Keto, Angus B., Roseli, Ras Baizureen, Liu, Jinchu, Wang, Heather, Fu, Chencheng, Regalado, Erik L., Krenske, Elizabeth H. and Harmata, Michael (2021). Endo selectivity in the (4 + 3) cycloaddition of oxidopyridinium ions. Organic Letters, 23 (21) acs.orglett.1c03028, 8302-8306. doi: 10.1021/acs.orglett.1c03028
Ting, Jonathan Y. C., Roseli, Ras Baizureen and Krenske, Elizabeth H. (2020). How does cross-conjugation influence thiol additions to enones? A computational study of thiol trapping by the naturally occurring divinyl ketones zerumbone and α-santonin. Organic and Biomolecular Chemistry, 18 (7), 1426-1435. doi: 10.1039/c9ob02709b
Liberation of charge carriers by optical pumping excitons in poly(3-hexylthiophene) aggregates
Tapping, Patrick C., Roseli, Ras Baizureen and Kee, Tak W. (2019). Liberation of charge carriers by optical pumping excitons in poly(3-hexylthiophene) aggregates. The Journal of Physical Chemistry C, 123 (6) acs.jpcc.9b00318, 3441-3448. doi: 10.1021/acs.jpcc.9b00318
Origin of the Excited-State Absorption Spectrum of Polythiophene
Roseli, Ras Baizureen, Tapping, Patrick C. and Kee, Tak W. (2017). Origin of the Excited-State Absorption Spectrum of Polythiophene. The Journal of Physical Chemistry Letters, 8 (13), 2806-2811. doi: 10.1021/acs.jpclett.7b01053
Roseli, Ras Baizureen Binti (2022). Application of molecular modelling techniques to guide the design of new molecules in material science and drug discovery. PhD Thesis, School of Chemistry and Molecular Biosciences, The University of Queensland. doi: 10.14264/807743e