The University of Queensland

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

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

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

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

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