arXiv subjects

M. D. Peters

Publications and source records attributed to M. D. Peters.

3 recordsLinked to original sources

arXiv2018

Simulation of morphogen and tissue dynamics

Morphogenesis, the process by which an adult organism emerges from a single cell, has fascinated humans for a long time. Modelling this process can provide novel insights into development and the principles that orchestrate the developmental processes. This chapter focusses on the mathematical description and numerical simulation of developmental processes. In particular, we discuss the mathematical representation of morphogen and tissue dynamics on static and grow- ing domains, as well as the corresponding tissue mechanics. In addition, we give an overview of numerical methods that are routinely used to solve the resulting systems of partial differential equations. These include the finite element method and the Lattice Boltzmann method for the discretisation as well as the arbitrary Lagrangian-Eulerian method and the Diffuse-Domain method to numerically treat deforming domains.

q-bio.TO↗

arXiv2017

Simulating Organogenesis in COMSOL: Tissue Mechanics

During growth, tissue expands and deforms. Given its elastic properties, stresses emerge in an expanding and deforming tissue. Cell rearrangements can dissipate these stresses and numerous experiments confirm the viscoelastic properties of tissues [1]-[4]. On long time scales, as characteristic for many developmental processes, tissue is therefore typically represented as a liquid, viscous material and is then described by the Stokes equation [5]-[7]. On short time scales, however, tissues have mainly elastic properties. In discrete cell-based tissue models, the elastic tissue properties are realized by springs between cell vertices [8], [9]. In this article, we adopt a macroscale perspective of tissue and consider it as homogeneous material. Therefore, we may use the "Structural Mechanics" module in COMSOL Multiphysics in order to model the viscoelastic behavior of tissue. Concretely, we consider two examples: first, we aim at numerically reproducing published [10] analytical results for the sea urchin blastula. Afterwards, we numerically solve a continuum mechanics model for the compression and relaxation experiments presented in [4].

q-bio.TO↗

arXiv2006

Searching for Globally Optimal Functional Forms for Inter-Atomic Potentials Using Parallel Tempering and Genetic Programming

We develop a Genetic Programming-based methodology that enables discovery of novel functional forms for classical inter-atomic force-fields, used in molecular dynamics simulations. Unlike previous efforts in the field, that fit only the parameters to the fixed functional forms, we instead use a novel algorithm to search the space of many possible functional forms. While a follow-on practical procedure will use experimental and {\it ab inito} data to find an optimal functional form for a forcefield, we first validate the approach using a manufactured solution. This validation has the advantage of a well-defined metric of success. We manufactured a training set of atomic coordinate data with an associated set of global energies using the well-known Lennard-Jones inter-atomic potential. We performed an automatic functional form fitting procedure starting with a population of random functions, using a genetic programming functional formulation, and a parallel tempering Metropolis-based optimization algorithm. Our massively-parallel method independently discovered the Lennard-Jones function after searching for several hours on 100 processors and covering a miniscule portion of the configuration space. We find that the method is suitable for unsupervised discovery of functional forms for inter-atomic potentials/force-fields. We also find that our parallel tempering Metropolis-based approach significantly improves the optimization convergence time, and takes good advantage of the parallel cluster architecture.

cs.NE↗