Martin Stroet
University of Queensland
20 Papers
24 Citations
Martin Stroet is an academic researcher from University of Queensland. The author has contributed to research in topics: Chemistry & Computer science. The author has an hindex of 7, co-authored 11 publications. Previous affiliations of Martin Stroet include Karlsruhe Institute of Technology.
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Papers
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0.
Alpeshkumar K. Malde,Le Zuo,Matthew Breeze,Martin Stroet,David Poger,Pramod C. Nair,Chris Oostenbrink,Chris Oostenbrink,Alan E. Mark +8 more
TL;DR: The Automated force field Topology Builder is a Web-accessible server that can provide topologies and parameters for a wide range of molecules appropriate for use in molecular simulations, computational drug design, and X-ray refinement.
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Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies.
TL;DR: To test and validate the Automated force field Topology Builder and Repository (ATB), the hydration free enthalpies for a set of 214 drug-like molecules, including 47 molecules that form part of the SAMPL4 challenge have been estimated using thermodynamic integration and compared to experiment.
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Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane
Martin Stroet,Bertrand Caron,Koen M. Visscher,Daan P. Geerke,Alpeshkumar K. Malde,Alan E. Mark +5 more
TL;DR: A roadmap for further improvement of the ATB parameters is presented together with a discussion of the challenges of validating force fields against the available experimental data.
Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment.
Tu Lan,Peng Wu,Ziyi Liu,Martin Stroet,Jiali Liao,Zhifang Chai,Alan E. Mark,Ning Liu,Dongqi Wang +8 more
TL;DR: New insight is provided into the folding and aggregation of HA as a function of pH and a molecular-level understanding of the relationship between the acidity and the structure, solubility, and aggregation is provided, with direct implications for HA-based remediation strategies of contaminated sites.
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Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light‐Emitting Diode Films
Claire Tonnelé,Martin Stroet,Bertrand Caron,Andrew J. Clulow,Ravi Chandra Raju Nagiri,Alpeshkumar K. Malde,Paul L. Burn,Ian R. Gentle,Alan E. Mark,Benjamin J. Powell +9 more
TL;DR: The effect of varying the emitter concentration on the structural properties of an archetypal phosphorescent blend consisting of 4,4'-bis(N-carbazolyl)biphenyl and tris(2-phenylpyridyl)iridium(III) has been investigated using non-equilibrium molecular dynamics simulations that mimic the process of vacuum deposition.
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