Alan E Mark

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 31

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. B

Journal of chemical theory and computation

ACS chemical neuroscience

University of Queensland

University of Sydney (BSC)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Queensland Jan 01 2005

Australia

Professor :: School of Chemistry and Molecular Biosciences

Education History

University of Sydney Feb 01 1979 - Mar 05 1983

Australia

BSC :: Faculty of Science

Publications

Martin Stroet, Martina Setz, Thomas Lee, Alpeshkumar K Malde, Glen van den Bergen, Peter Sykacek, Chris Oostenbrink, Alan E Mark
On the Validation of Protein Force Fields Based on Structural Criteria. The journal of physical chemistry. B 128 (19) (2024)
Martin Stroet, Martina Setz, Thomas Lee, Alpeshkumar K Malde, Glen van den Bergen, Peter Sykacek, Chris Oostenbrink, Alan E Mark
On the Validation of Protein Force Fields Based on Structural Criteria. The journal of physical chemistry. B 128 (19) (2024)
Torsten John, Aldo Rampioni, David Poger, Alan E Mark
Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils. ACS chemical neuroscience 15 (4) (2024)
Martin Stroet, Martina Setz, Thomas Lee, Alpeshkumar K Malde, Glen van den Bergen, Peter Sykacek, Chris Oostenbrink, Alan E Mark
On the Validation of Protein Force Fields Based on Structural Criteria. The journal of physical chemistry. B (2024)
Martin Stroet, Martina Setz, Thomas Lee, Alpeshkumar K Malde, Glen van den Bergen, Peter Sykacek, Chris Oostenbrink, Alan E Mark
On the Validation of Protein Force Fields Based on Structural Criteria. The journal of physical chemistry. B 128 (19) (2024)
Torsten John, Aldo Rampioni, David Poger, Alan E Mark
Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils. ACS chemical neuroscience 15 (4) (2024)
Torsten John, Aldo Rampioni, David Poger, Alan E Mark
Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils. ACS chemical neuroscience (2024)
Torsten John, Aldo Rampioni, David Poger, Alan E Mark
Molecular Insights into the Dynamics of Amyloid Fibril Growth: Elongation and Lateral Assembly of GNNQQNY Protofibrils. ACS chemical neuroscience 15 (4) (2024)
Zihan Zhou, Alan E Mark, Martin Stroet
Engineering Transferable Atomic Force Fields: Empirical Optimization of Hydrocarbon Lennard-Jones Interactions by Direct Mapping of Parameter Space. Journal of chemical theory and computation (2023)
Martin Stroet, Bertrand Caron, Martin S Engler, Jimi van der Woning, Aude Kauffmann, Marc van Dijk, Mohammed El-Kebir, Koen M Visscher, Josef Holownia, Callum Macfarlane, Brian J Bennion, Svetlana Gelpi-Dominguez, Felice C Lightstone, Tijs van der Storm, Daan P Geerke, Alan E Mark, Gunnar W Klau
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules. Journal of computer-aided molecular design (2023)
Martin Stroet, Stephen Sanderson, Audrey V Sanzogni, Sharif Nada, Thomas Lee, Bertrand Caron, Alan E Mark, Paul L Burn
PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies. Journal of chemical information and modeling (2022)
Martin Stroet, Stephen Sanderson, Audrey V Sanzogni, Sharif Nada, Thomas Lee, Bertrand Caron, Alan E Mark, Paul L Burn
PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies. Journal of chemical information and modeling 63 (1) (2022)
Martin Stroet, Stephen Sanderson, Audrey V Sanzogni, Sharif Nada, Thomas Lee, Bertrand Caron, Alan E Mark, Paul L Burn
PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies. Journal of chemical information and modeling 63 (1) (2022)
Tu Lan, Peng Wu, Ziyi Liu, Martin Stroet, Jiali Liao, Zhifang Chai, Alan E Mark, Ning Liu, Dong-Qi Wang
Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment. Environmental science & technology 56 (2) (2022)
Martin Stroet, Stephen Sanderson, Audrey V Sanzogni, Sharif Nada, Thomas Lee, Bertrand Caron, Alan E Mark, Paul L Burn
PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies. Journal of chemical information and modeling 63 (1) (2022)
Shelley Barfoot, David Poger, Alan E Mark
Understanding the Activated Form of a Class-I Fusion Protein: Modeling the Interaction of the Ebola Virus Glycoprotein 2 with a Lipid Bilayer. Biochemistry 59 (41) (2020)
Thomas Lee, Audrey V Sanzogni, Paul L Burn, Alan E Mark
Evolution and Morphology of Thin Films Formed by Solvent Evaporation: An Organic Semiconductor Case Study. ACS applied materials & interfaces 12 (36) (2020)
Glen van den Bergen, Martin Stroet, Bertrand Caron, David Poger, Alan E Mark
Curved or linear? Predicting the 3-dimensional structure of α-helical antimicrobial peptides in an amphipathic environment. FEBS letters 594 (6) (2019)
Nandhitha Subramanian, Alexandra Schumann-Gillett, Alan E Mark, Megan L O'Mara
Probing the Pharmacological Binding Sites of P-Glycoprotein Using Umbrella Sampling Simulations. Journal of chemical information and modeling 59 (5) (2019)
David Poger, Alan E Mark
Effect of Triclosan and Chloroxylenol on Bacterial Membranes. The journal of physical chemistry. B 123 (25) (2019)
Mark A T Blaskovich, Karl A Hansford, Mark S Butler, ZhiGuang Jia, Alan E Mark, Matthew A Cooper
Developments in Glycopeptide Antibiotics. ACS infectious diseases 4 (5) (2018)
Alpeshkumar K Malde, Martin Stroet, Bertrand Caron, Koen M Visscher, Alan E Mark
Predicting the Prevalence of Alternative Warfarin Tautomers in Solution. Journal of chemical theory and computation 14 (8) (2018)
Julian Zaugg, Yosephine Gumulya, Mikael Boden, Alan E Mark, Alpeshkumar K Malde
Effect of Binding on Enantioselectivity of Epoxide Hydrolase. Journal of chemical information and modeling 58 (3) (2018)
Martin Stroet, Bertrand Caron, Koen M Visscher, Daan P Geerke, Alpeshkumar K Malde, Alan E Mark
Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane. Journal of chemical theory and computation 14 (11) (2018)
Thomas Lee, Audrey Sanzogni, Ningxin Zhangzhou, Paul L Burn, Alan E Mark
Morphology of a Bulk Heterojunction Photovoltaic Cell with Low Donor Concentration. ACS applied materials & interfaces 10 (38) (2018)
Claire Tonnelé, Martin Stroet, Bertrand Caron, Andrew J Clulow, Ravi C R Nagiri, Alpeshkumar K Malde, Paul L Burn, Ian R Gentle, Alan E Mark, Benjamin J Powell
Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light-Emitting Diode Films. Angewandte Chemie (International ed. in English) 56 (29) (2017)
Martin Stroet, Katarzyna B Koziara, Alpeshkumar K Malde, Alan E Mark
Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach. Journal of chemical theory and computation 13 (12) (2017)
Thomas Lee, Bertrand Caron, Martin Stroet, David M Huang, Paul L Burn, Alan E Mark
The Molecular Origin of Anisotropic Emission in an Organic Light-Emitting Diode. Nano letters 17 (10) (2017)
Sabine Reißer, David Poger, Martin Stroet, Alan E Mark
Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations. Journal of chemical theory and computation 13 (6) (2017)
Michael S P Corbett, David Poger, Alan E Mark
Revisiting the scissor-like mechanism of activation for the erythropoietin receptor. FEBS letters 590 (18) (2016)
Wilfred F van Gunsteren, Jane R Allison, Xavier Daura, Jožica Dolenc, Niels Hansen, Alan E Mark, Chris Oostenbrink, Victor H Rusu, Lorna J Smith
Deriving Structural Information from Experimentally Measured Data on Biomolecules. Angewandte Chemie (International ed. in English) 55 (52) (2016)

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Publication Activity (10 Years)

Top Topics

Top Venues

Alan E Mark