| Automated topology builder version 3.0: Prediction of solvation free enthalpies in water and hexane M Stroet, B Caron, KM Visscher, DP Geerke, AK Malde, AE Mark Journal of chemical theory and computation 14 (11), 5834-5845, 2018 | 371 | 2018 |
| Validating lipid force fields against experimental data: Progress, challenges and perspectives D Poger, B Caron, AE Mark Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (7), 1556-1565, 2016 | 91 | 2016 |
| Effect of methyl-branched fatty acids on the structure of lipid bilayers D Poger, B Caron, AE Mark The Journal of Physical Chemistry B 118 (48), 13838-13848, 2014 | 89 | 2014 |
| Elucidating the spatial arrangement of emitter molecules in organic light‐emitting diode films C Tonnelé, M Stroet, B Caron, AJ Clulow, RCR Nagiri, AK Malde, PL Burn, ... Angewandte Chemie International Edition 56 (29), 8402-8406, 2017 | 45 | 2017 |
| The molecular origin of anisotropic emission in an organic light-emitting diode T Lee, B Caron, M Stroet, DM Huang, PL Burn, AE Mark Nano Letters 17 (10), 6464-6468, 2017 | 38 | 2017 |
| Some like it hot: the effect of sterols and hopanoids on lipid ordering at high temperature B Caron, AE Mark, D Poger The journal of physical chemistry letters 5 (22), 3953-3957, 2014 | 29 | 2014 |
| Predicting the prevalence of alternative warfarin tautomers in solution AK Malde, M Stroet, B Caron, KM Visscher, AE Mark Journal of chemical theory and computation 14 (8), 4405-4415, 2018 | 11 | 2018 |
| Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach MS Engler, B Caron, L Veen, DP Geerke, AE Mark, GW Klau Algorithms for Molecular Biology 14, 1-10, 2019 | 9 | 2019 |
| Curved or linear? Predicting the 3‐dimensional structure of α‐helical antimicrobial peptides in an amphipathic environment G van den Bergen, M Stroet, B Caron, D Poger, AE Mark FEBS letters 594 (6), 1062-1080, 2020 | 8 | 2020 |
| Multiple-choice knapsack for assigning partial atomic charges in drug-like molecules MS Engler, B Caron, L Veen, DP Geerke, AE Mark, GW Klau 18th International Workshop on Algorithms in Bioinformatics (WABI 2018), 2018 | 4 | 2018 |
| PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies M Stroet, S Sanderson, AV Sanzogni, S Nada, T Lee, B Caron, AE Mark, ... Journal of Chemical Information and Modeling 63 (1), 2-8, 2022 | 3 | 2022 |
| Improving automated force-field parametrisation for molecular simulation: a graph approach BFX Caron | 1 | 2019 |
| OFraMP: a fragment-based tool to facilitate the parametrization of large molecules M Stroet, B Caron, MS Engler, J van der Woning, A Kauffmann, M van Dijk, ... Journal of Computer-Aided Molecular Design 37 (8), 357-371, 2023 | | 2023 |
| Graph-based molecular topology generation-An NLeSC-ASDI eScience project for enhancing protein-drug binding prediction MS Engler, GW Klau, M vanDijk, D Geerke, LE Veen, LAC deRidder, ... | | 2017 |
| The Automated Topology Builder Version 3.0 (ATB3. 0): Prediction of Solvation Free Enthalpies in Water and Hexane. M Stroet, B Caron, KM Visscher, DP Geerke, AK Malde, AE Mark | | |
Alan E. MarkProfessor of Biophysical Chemistry, University of QueenslandVerified email at uq.edu.au
