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.

Colloidal Clusters on Curved Surfaces (2022)
Book Chapter
Miller, M., Law, J., Gerrand, A., & Kusumaatmaja, H. (2022). Colloidal Clusters on Curved Surfaces. In D. Wales (Ed.), Energy Landscapes of Nanoscale Systems (129-150). Elsevier. https://doi.org/10.1016/b978-0-12-824406-7.00014-2

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.

Nearest-neighbor connectedness theory: A general approach to continuum percolation (2021)
Journal Article
Coupette, F., de Bruijn, R., Bult, P., Finner, S., Miller, M. A., van der Schoot, P., & Schilling, T. (2021). Nearest-neighbor connectedness theory: A general approach to continuum percolation. Physical Review E, 103(4), Article 042115. https://doi.org/10.1103/physreve.103.042115

We introduce a method to estimate continuum percolation thresholds and illustrate its usefulness by investigating geometric percolation of noninteracting line segments and disks in two spatial dimensions. These examples serve as models for electrical... Read More about Nearest-neighbor connectedness theory: A general approach to continuum percolation.

Control of Superselectivity by Crowding in Three-Dimensional Hosts (2021)
Journal Article
Christy, A. T., Kusumaatmaja, H., & Miller, M. A. (2021). Control of Superselectivity by Crowding in Three-Dimensional Hosts. Physical Review Letters, 126(2), Article 028002. https://doi.org/10.1103/physrevlett.126.028002

Motivated by the fine compositional control observed in membraneless droplet organelles in cells, we investigate how a sharp binding-unbinding transition can occur between multivalent client molecules and receptors embedded in a porous three-dimensio... Read More about Control of Superselectivity by Crowding in Three-Dimensional Hosts.

Phase transitions on non-uniformly curved surfaces: Coupling between phase and location (2020)
Journal Article
Law, J. O., Dean, J. M., Miller, M. A., & Kusumaatmaja, H. (2020). Phase transitions on non-uniformly curved surfaces: Coupling between phase and location. Soft Matter, 16(34), 8069-8077. https://doi.org/10.1039/d0sm00652a

For particles confined to two dimensions, any curvature of the surface affects the structural, kinetic and thermodynamic properties of the system. If the curvature is non-uniform, an even richer range of behaviours can emerge. Using a combination of... Read More about Phase transitions on non-uniformly curved surfaces: Coupling between phase and location.

Controlling Fragment Competition on Pathways to Addressable Self-Assembly (2018)
Journal Article
Madge, J., Bourne, D., & Miller, M. A. (2018). Controlling Fragment Competition on Pathways to Addressable Self-Assembly. Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 122(42), 9815-9825. https://doi.org/10.1021/acs.jpcb.8b08096

Addressable self-assembly is the formation of a target structure from a set of unique molecular or colloidal building-blocks, each of which occupies a defined location in the target. The requirement that each type of building-block appears exactly on... Read More about Controlling Fragment Competition on Pathways to Addressable Self-Assembly.

Nucleation on a sphere: the roles of curvature, confinement and ensemble (2018)
Journal Article
Law, J. O., Wong, A. G., Kusumaatmaja, H., & Miller, M. A. (2018). Nucleation on a sphere: the roles of curvature, confinement and ensemble. Molecular Physics, 116(21-22), 3008-3019. https://doi.org/10.1080/00268976.2018.1483041

By combining Monte Carlo simulations and analytical models, we demonstrate and explain how the gas-to-liquid phase transition of colloidal systems confined to a spherical surface depends on the curvature and size of the surface, and on the choice of... Read More about Nucleation on a sphere: the roles of curvature, confinement and ensemble.

Continuum percolation of polydisperse rods in quadrupole fields: Theory and simulations (2018)
Journal Article
Finner, S. P., Kotsev, M. I., Miller, M. A., & van der Schoot, P. (2018). Continuum percolation of polydisperse rods in quadrupole fields: Theory and simulations. The Journal of Chemical Physics, 148(3), Article 034903. https://doi.org/10.1063/1.5010979

We investigate percolation in mixtures of nanorods in the presence of external fields that align or disalign the particles with the field axis. Such conditions are found in the formulation and processing of nanocomposites, where the field may be elec... Read More about Continuum percolation of polydisperse rods in quadrupole fields: Theory and simulations.

Optimising Minimal Building Blocks for Addressable Self-Assembly (2017)
Journal Article
Madge, J., & Miller, M. A. (2017). Optimising Minimal Building Blocks for Addressable Self-Assembly. Soft Matter, 13(42), 7780-7792. https://doi.org/10.1039/c7sm01646h

Addressable structures are characterised by the set of unique components from which they are built and by the specific location that each component occupies. For an addressable structure to self-assemble, its constituent building blocks must be encod... Read More about Optimising Minimal Building Blocks for Addressable Self-Assembly.

Knot theory in modern chemistry (2016)
Journal Article
Horner, K. E., Miller, M. A., Steed, J. W., & Sutcliffe, P. M. (2016). Knot theory in modern chemistry. Chemical Society Reviews, 45(23), 6432-6448. https://doi.org/10.1039/c6cs00448b

Knot theory is a branch of pure mathematics, but it is increasingly being applied in a variety of sciences. Knots appear in chemistry, not only in synthetic molecular design, but also in an array of materials and media, including some not traditional... Read More about Knot theory in modern chemistry.

Quantification of Stereochemical Communication in Metal–Organic Assemblies (2016)
Journal Article
Castilla, A., Miller, M., Nitschke, J., & Smulders, M. (2016). Quantification of Stereochemical Communication in Metal–Organic Assemblies. Angewandte Chemie International Edition, 55(36), 10616-10620. https://doi.org/10.1002/anie.201602968

The derivation and application of a statistical mechanical model to quantify stereochemical communication in metal–organic assemblies is reported. The factors affecting the stereochemical communication within and between the metal stereocenters of th... Read More about Quantification of Stereochemical Communication in Metal–Organic Assemblies.

Knots in soft condensed matter (2015)
Journal Article
Coluzza, I., Jackson, S. E., Micheletti, C., & Miller, M. A. (2015). Knots in soft condensed matter. Journal of Physics: Condensed Matter, 27(35), Article 350301. https://doi.org/10.1088/0953-8984/27/35/350301

Percolation in suspensions of hard nanoparticles: From spheres to needles (2015)
Journal Article
Schilling, T., Miller, M. A., & van der Schoot, P. (2015). Percolation in suspensions of hard nanoparticles: From spheres to needles. European Physical Society Letters, 111(5), Article 56004. https://doi.org/10.1209/0295-5075/111/56004

We investigate geometric percolation and scaling relations in suspensions of nanorods, covering the entire range of aspect ratios from spheres to extremely slender needles. A new version of connectedness percolation theory is introduced and tested ag... Read More about Percolation in suspensions of hard nanoparticles: From spheres to needles.

Design strategies for self-assembly of discrete targets (2015)
Journal Article
Madge, J., & Miller, M. A. (2015). Design strategies for self-assembly of discrete targets. The Journal of Chemical Physics, 143(4), Article 044905. https://doi.org/10.1063/1.4927671

Both biological and artificial self-assembly processes can take place by a range of different schemes, from the successive addition of identical building blocks to hierarchical sequences of intermediates, all the way to the fully addressable limit in... Read More about Design strategies for self-assembly of discrete targets.

Dynamics and thermodynamics of decay in charged clusters (2015)
Journal Article
Miller, M. A., Bonhommeau, D. A., Moerland, C. P., Gray, S. J., & Gaigeot, M. (2015). Dynamics and thermodynamics of decay in charged clusters. Molecular Physics, 113(17-18), 2428-2434. https://doi.org/10.1080/00268976.2015.1037805

We propose a method for quantifying charge-driven instabilities in clusters, based on equilibrium simulations under confinement at constant external pressure. This approach makes no assumptions about the mode of decay and allows different clusters to... Read More about Dynamics and thermodynamics of decay in charged clusters.

Depletion-interaction effects on the tunneling conductivity of nanorod suspensions (2013)
Journal Article
Nigro, B., Grimaldi, C., Miller, M. A., Ryser, P., & Schilling, T. (2013). Depletion-interaction effects on the tunneling conductivity of nanorod suspensions. Physical review E: Statistical, nonlinear, and soft matter physics, 88(4), Article 042140. https://doi.org/10.1103/physreve.88.042140

We study by simulation and theory how the addition of insulating spherical particles affects the conductivity of fluids of conducting rods, modeled by spherocylinders. The electrical connections are implemented as tunneling processes, leading to a mo... Read More about Depletion-interaction effects on the tunneling conductivity of nanorod suspensions.

Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles (2013)
Journal Article
Farrell, J. D., Lines, C., Shepherd, J. J., Chakrabarti, D., Miller, M. A., & Wales, D. J. (2013). Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles. Soft Matter, 9(22), 5407-5416. https://doi.org/10.1039/c3sm50711d

Clusters of spherical particles with isotropic attraction favour compact structures that maximise the number of energetically optimal nearest-neighbour interactions. In contrast, dipolar interactions lead to the formation of chains with a low coordin... Read More about Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles.

Controlling the folding and substrate-binding of proteins using polymer brushes. (2012)
Journal Article
Rubenstein, B., Coluzza, I., & Miller, M. (2012). Controlling the folding and substrate-binding of proteins using polymer brushes. Physical Review Letters, 108(20), Article 208104. https://doi.org/10.1103/physrevlett.108.208104

The extent of coupling between the folding of a protein and its binding to a substrate varies from protein to protein. Some proteins have highly structured native states in solution, while others are natively disordered and only fold fully upon bindi... Read More about Controlling the folding and substrate-binding of proteins using polymer brushes..

Density functional theory for Baxter’s sticky hard spheres in confinement. (2012)
Journal Article
Hansen-Goos, H., Miller, M., & Wettlaufer, J. (2012). Density functional theory for Baxter’s sticky hard spheres in confinement. Physical Review Letters, 108(4), Article 047801. https://doi.org/10.1103/physrevlett.108.047801

It has recently been shown that a free energy for Baxter’s sticky hard-sphere fluid is uniquely defined within the framework of fundamental measure theory (FMT) for the inhomogeneous hard-sphere fluid, provided that it obeys scaled-particle theory an... Read More about Density functional theory for Baxter’s sticky hard spheres in confinement..