All Outputs (4)

GLIMPS: A Machine Learning Approach to Resolution Transformation for Multiscale Modeling (2021)
Journal Article
Louison, K. A., Louison, K. A., Dryden, I. L., & Laughton, C. A. (2021). GLIMPS: A Machine Learning Approach to Resolution Transformation for Multiscale Modeling. Journal of Chemical Theory and Computation, 17(12), 7930-7937. https://doi.org/10.1021/acs.jctc.1c00735

We describe a general approach to transforming molecular models between different levels of resolution, based on machine learning methods. The approach uses a matched set of models at both levels of resolution for training, but requires only the coor... Read More about GLIMPS: A Machine Learning Approach to Resolution Transformation for Multiscale Modeling.

Principal nested shape space analysis of molecular dynamics data (2019)
Journal Article
Dryden, I. L., Kim, K., Laughton, C. A., & Le, H. (2019). Principal nested shape space analysis of molecular dynamics data. Annals of Applied Statistics, 13(4), 2213-2234. https://doi.org/10.1214/19-AOAS1277

Molecular dynamics simulations produce huge datasets of temporal sequences of molecules. It is of interest to summarize the shape evolution of the molecules in a succinct, low-dimensional representation. However, Euclidean techniques such as principa... Read More about Principal nested shape space analysis of molecular dynamics data.

Covariance analysis for temporal data, with applications to DNA modelling (2017)
Journal Article
Dryden, I. L., Hill, B. C., Wang, H., & Laughton, C. A. (2017). Covariance analysis for temporal data, with applications to DNA modelling. Stat, 6(1), 218-230. https://doi.org/10.1002/sta4.149

We introduce methodology for analysing the mean size-and-shape and covariance matrix of landmark data that are collected over time. Motivated by a study of DNA damage, we study some permutation based tests for investigating significant differences in... Read More about Covariance analysis for temporal data, with applications to DNA modelling.

The effects of a telomere destabilising agent on cancer cell-cycle dynamics - integrated modelling and experiments (2012)
Journal Article
Hirt, B. V., Wattis, J. A., Preston, S. P., & Laughton, C. A. (2012). The effects of a telomere destabilising agent on cancer cell-cycle dynamics - integrated modelling and experiments. Journal of Theoretical Biology, 295, https://doi.org/10.1016/j.jtbi.2011.10.038

The pentacyclic acridinium salt RHPS4 displays anti-tumour properties in vitro as well as in vivo and is potentially cell-cycle specific. We have collected experimental data and formulated a compartmental model using ordinary differential equations t... Read More about The effects of a telomere destabilising agent on cancer cell-cycle dynamics - integrated modelling and experiments.