Description

Cellular processes such as the formation of microtubuli or pores involve binding of certain substrate particles to cell membranes. It has been argued that membrane perturbation by surfactants is “discrete” in that large-scale changes in the membrane geometry may be mediated by just a few molecules. As these molecules occur in low copy numbers, the kinetics of the perturbations is driven by random fluctuations, so that a description in terms of a smooth spatial density is not appropriate. Yet, the non-interacting parts of a membrane can be safely described by continuum models without resorting to expensive MD simulations.

The goal of the project is to develop heterogenous multiscale models that couple the continuum membrane models with reaction-diffusion-type models for the surfactants. The project involves the analysis of discrete-to-continuum limits with a consistent statistical characterization of thermal fluctuations and the efficident numerical simulation of the coupled models.

 

Funding

The project is funded by MATHEON (project A15) and FU Berlin (associated project of SFB 1114).

 

Selected Publications

1. C. Hartmann, T. Yanao (2013), The falling cat problem and shape effects in small molecules in a random environment: a case study, Mol. Phys. (Special Issue) 111, 3534-3545
2. S. Leyendecker, C. Hartmann, M. Koch (2012), Variational collision integrator for polymer chains, J. Comput. Phys. 231, 3896-3911
3. C. Hartmann (2008), An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics, J. Stat. Phys. 130, No. 4, pp. 687-712