Research outputs
2026
Morphological Changes in PEDOT:PSS under Electrolytes, Dopamine, and PEG-400 Exposure: A Molecular Simulation Perspective
Guruge, A. G., Makki, H., & Troisi, A. (2026). Morphological Changes in PEDOT:PSS under Electrolytes, Dopamine, and PEG-400 Exposure: A Molecular Simulation Perspective. MACROMOLECULES, 59(3), 1752-1762. doi:10.1021/acs.macromol.5c02727
2025
Structuring of lipid nanoparticle mRNA formulations at acidic and neutral pH: X-ray scattering and molecular dynamics studies
Guruge, A. G., He, Y., Clulow, A. J., Pouton, C. W., & Chalmers, D. K. (2025). Structuring of lipid nanoparticle mRNA formulations at acidic and neutral pH: X-ray scattering and molecular dynamics studies. MOLECULAR THERAPY METHODS & CLINICAL DEVELOPMENT, 33(4). doi:10.1016/j.omtm.2025.101596
2024
Structural properties of conductive polymer blends interfaced with water: computational insights from PEDOT:PSS
Guruge, A. G., Makki, H., & Troisi, A. (2024). Structural properties of conductive polymer blends interfaced with water: computational insights from PEDOT:PSS. Journal of Materials Chemistry C. doi:10.1039/d4tc03066d
2023
Molecular Dynamics Simulation Studies of Bile, Bile Salts, Lipid-Based Drug Formulations, and mRNA-Lipid Nanoparticles: A Review
Guruge, A. G., Warren, D. B., Pouton, C. W., & Chalmers, D. K. (2023). Molecular Dynamics Simulation Studies of Bile, Bile Salts, Lipid-Based Drug Formulations, and mRNA-Lipid Nanoparticles: A Review. MOLECULAR PHARMACEUTICS, 20(6), 2781-2800. doi:10.1021/acs.molpharmaceut.3c00049
2021
Computational and Experimental Models of Type III Lipid-Based Formulations of Loratadine Containing Complex Nonionic Surfactants
Guruge, A. G., Warren, D. B., Benameur, H., Ford, L., Williams, H. D., Jannin, V., . . . Chalmers, D. K. (2021). Computational and Experimental Models of Type III Lipid-Based Formulations of Loratadine Containing Complex Nonionic Surfactants. MOLECULAR PHARMACEUTICS, 18(12), 4354-4370. doi:10.1021/acs.molpharmaceut.1c00547
Aqueous phase behavior of the PEO-containing non-ionic surfactant C<sub>12</sub>E<sub>6</sub>: A molecular dynamics simulation study
Guruge, A. G., Warren, D. B., Benameur, H., Pouton, C. W., & Chalmers, D. K. (2021). Aqueous phase behavior of the PEO-containing non-ionic surfactant C<sub>12</sub>E<sub>6</sub>: A molecular dynamics simulation study. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 588, 257-268. doi:10.1016/j.jcis.2020.12.032
2016
An <i>In Silico</i> Approach of Coumarin-Derived Inhibitors for Human DNA Topoisomerase I
Guruge, A. G., Udawatte, C., & Weerasinghe, S. (2016). An <i>In Silico</i> Approach of Coumarin-Derived Inhibitors for Human DNA Topoisomerase I. AUSTRALIAN JOURNAL OF CHEMISTRY, 69(9), 1005-1015. doi:10.1071/CH16232
2014
<i>Ab initio</i> study on transition states of formohydroxamic acid tautomerization in the presence of water molecules
Guruge, A. G., & Dissanayake, D. P. (2014). <i>Ab initio</i> study on transition states of formohydroxamic acid tautomerization in the presence of water molecules. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1032, 50-55. doi:10.1016/j.comptc.2014.01.027