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| Author | Identifier | Number of Items | Total Downloads |
|---|---|---|---|
| Mark, A |  https://orcid.org/0000-0001-5880-4798 |
30 | 2859 |
| Title | Author(s) | IrusType | Repository | Item URL | Total Downloads |
|---|---|---|---|---|---|
| A new 2,2,2-triflouroethanol model for molecular dynamics simulations | Fioroni, Marco; Burger, Klaus; Mark, Alan E.; Roccatano, Danilo | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:237704 | 152 |
| Absolute entropies from molecular dynamics simulation trajectories | Schafer, Heiko; Mark, Alan E.; van Gunsteren, Wilfred F. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:237699 | 86 |
| Bilayer ice and alternate liquid phases of confined water | Zangi, R.; Mark, A. E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:110835 | 94 |
| Calculation of Relative Free-Energy Via Indirect Pathways | Mark, AE; Vangunsteren, WF; Berendsen, Hjc | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:378609 | 95 |
| Combination of Ambiguous and Unambiguous Data in the Restraint-driven Docking of Flexible Peptides with HADDOCK: The Binding of the Spider Toxin PcTx1 to the Acid Sensing Ion Channel (ASIC) 1a | Deplazes, Evelyne; Davies, Josephine; Bonvin, Alexandre M. J. J.; King, Glenn F.; Mark, Alan E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:379177 | 184 |
| Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors | Riniker, Sereina; Christ, Clara D.; Hansen, Niels; Mark, Alan E.; Nair, Pramod C.; van Gunsteren, Wilfred F. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:246507 | 71 |
| Convergence and sampling efficiency in replica exchange simulations of peptide folding in explicit solvent | Periole, X; Mark, AE | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:127715 | 138 |
| Effect of Binding on Enantioselectivity of Epoxide Hydrolase | Zaugg, Julian; Gumulya, Yosephine; Bodén, Mikael; Mark, Alan E; Malde, Alpeshkumar K | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:721815 | 52 |
| Electrofreezing of confined water | Zangi, R.; Mark, A. E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:111424 | 93 |
| Elucidating the spatial arrangement of emitter molecules in organic light-emitting diode films | Tonnelé, Claire; Stroet, Martin; Caron, Bertrand; Clulow, Andrew J.; Nagiri, Ravi C. R.; Malde, Alpeshkumar K.; Burn, Paul L.; Gentle, Ian R.; Mark, Alan E.; Powell, Benjamin J. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:453398 | 72 |
| Interaction of tarantula venom peptide ProTx-II with lipid membranes is a prerequisite for its inhibition of human voltage-gated sodium channel NaV1.7 | Troeira Henriques, Sonia; Deplazes, Evelyne; Lawrence, Nicole; Cheneval, Olivier; Chaousis, Stephanie; Inserra, Marco; Thongyoo, Panumart; King, Glenn F.; Mark, Alan E.; Vetter, Irina; Craik, David J.; Schroeder, Christina Ingrid | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:403956 | 58 |
| Membrane-binding properties of gating modifier and pore-blocking toxins: membrane interaction is not a prerequisite for modification of channel gating | Deplazes, Evelyne; Troeira Henriques, Sonia; Smith, Jennifer J.; King, Glenn F.; Craik, David J.; Mark, Alan E.; Schroeder, Christina I. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:379551 | 55 |
| Molecular dynamics and functional studies define a hot spot of crystal contacts essential for PcTx1 inhibition of acid-sensing ion channel 1a | Saez, Natalie J.; Deplazes, Evelyne; Cristofori-Armstrong, Ben; Chassagnon, Irene R.; Lin, Xiaozhen; Mobli, Mehdi; Mark, Alan E.; Rash, Lachlan D.; King, Glenn F. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:367395 | 37 |
| Molecular structure of the lecithin ripple phase | de Vries, Alex H.; Yefimov, Serge; Mark, Alan E.; Marrink, Siewert J. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:112215 | 1 |
| Monolayer ice | Zangi, R.; Mark, A. E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:110861 | 139 |
| On the validity of Stokes’ law at the molecular level | Walser, Regula; Mark, Alan E.; van Gunsteren, Wilfred F. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:239602 | 218 |
| Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible | McKemmish, Laura K.; Reimers, Jeffrey R.; McKenzie, Ross H.; Mark, Alan E.; Hush, Noel S. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:200232 | 579 |
| Peptide Folding: When simulation meets experiment | Daura, Xavier; Gadermann, Karl; Jaun, Bernhard; Seebach, Dieter; van Gunsteren, Wilfred F.; Mark, Alan E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:239605 | 3 |
| Rapid non-empirical approaches for estimating relative binding free energies | Mark, AE; Xu, YW; Liu, HY; vanGunsteren, WF | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:378613 | 15 |
| Revealing the interplay between charge transport, luminescence efficiency, and morphology in organic light‐emitting diode blends | Gao, Mile; Lee, Thomas; Burn, Paul L.; Mark, Alan E.; Pivrikas, Almantas; Shaw, Paul E. | Article | University of Queensland [UQ eSpace] | 20 | |
| Simulation of gel phase formation and melting in lipid bilayers using a coarse grained model | Marrink, S. J.; Risselada, J.; Mark, A. E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:112390 | 2 |
| Simulation studies of pore and domain formation in a phospholipid monolayer | Knecht, V.; Muller, M.; Bonn, M.; Marrink, S. J.; Mark, A. E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:112036 | 104 |
| Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies | Koziara, Katarzyna B.; Stroet, Martin; Malde, Alpeshkumar K.; Mark, Alan E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:323126 | 2 |
| The effect of force-field parameters on properties of liquids: Parameterization of a simple three site model for methanol | Walser, Regula; Mark, Alan E.; van Gunsteren, Wilfred F.; Lauterbach, Monika; Wipff, Georges | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:239461 | 48 |
| The effect of motional averaging on the calculation of NMR-derived structural properties | Daura, Xavier; Antes, Iris; van Gunsteren, Wilfred F; Thiel, Walter; Mark, Alan E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:239466 | 164 |
| The GROMOS96 benchmarks for molecular simulation | Bonvin, Alexandre M. J. J.; Mark, Alan E.; van Gunsteren, Wilfred F. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:238307 | 60 |
| Understanding the accumulation of P-glycoprotein substrates within cells: The effect of cholesterol on membrane partitioning | Subramanian, Nandhitha; Schumann-Gillett, Alexandra; Mark, Alan E.; O'Mara, Megan L. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:377023 | 64 |
| Validating lipid force fields against experimental data: progress, challenges and perspectives. | Poger, David; Caron, Bertrand; Mark, Alan E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:379559 | 59 |
| Validation of molecular dynamics simulation | van Gunsteren, Wilfred F.; Mark, Alan E. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:239610 | 181 |
| Validation of molecular simulation: an overview of issues | van Gunsteren, Wilfred F.; Daura, Xavier; Hansen, Niels; Mark, Alan E.; Oostenbrink, Chris; Riniker, Sereina; Smith, Lorna J. | Article | University of Queensland [UQ eSpace] | https://espace.library.uq.edu.au/view/UQ:714889 | 13 |
