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.