All Outputs (4)

Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation (2023)
Journal Article
Potter, T. D., Haywood, N., Teixeira, A., Hodges, G., Barrett, E. L., & Miller, M. A. (2023). Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation. Environmental Science: Processes & Impacts, 1082-1093. https://doi.org/10.1039/d3em00081h

Membrane–water partitioning is an important physical property for the assessment of bioaccumulation and environmental impact. Here, we advance simulation methodology for predicting the partitioning of small molecules into lipid membranes and compare... Read More about Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation.

Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals (2022)
Journal Article
Wilson, M. R., Yu, G., Potter, T. D., Walker, M., Gray, S. J., Li, J., & Boyd, N. J. (2022). Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals. Crystals, 12(5), Article 685. https://doi.org/10.3390/cryst12050685

Over the last decade, the availability of computer time, together with new algorithms capable of exploiting parallel computer architectures, has opened up many possibilities in molecularly modelling liquid crystalline systems. This perspective articl... Read More about Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals.

Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning (2021)
Journal Article
Potter, T. D., Barrett, E. L., & Miller, M. A. (2021). Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning. Journal of Chemical Theory and Computation, 17(9), 5777-5791. https://doi.org/10.1021/acs.jctc.1c00322

With a view to high-throughput simulations, we present an automated system for mapping and parameterizing organic molecules for use with the coarse-grained Martini force field. The method scales to larger molecules and a broader chemical space than e... Read More about Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning.

Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models (2020)
Journal Article
Potter, T. D., Walker, M., & Wilson, M. R. (2020). Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models. Soft Matter, 16(41), 9488-9498. https://doi.org/10.1039/d0sm01157f

New coarse-grained models are introduced for a non-ionic chromonic molecule, TP6EO2M, in aqueous solution. The multiscale coarse-graining (MS-CG) approach is used, in the form of hybrid force matching (HFM), to produce a bottom-up CG model that demon... Read More about Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models.