70 research outputs found
Rupture of multiple parallel molecular bonds under dynamic loading
Biological adhesion often involves several pairs of specific receptor-ligand
molecules. Using rate equations, we study theoretically the rupture of such
multiple parallel bonds under dynamic loading assisted by thermal activation.
For a simple generic type of cooperativity, both the rupture time and force
exhibit several different scaling regimes. The dependence of the rupture force
on the number of bonds is predicted to be either linear, like a square root or
logarithmic.Comment: 8 pages, 2 figure
Multi-Particle Collision Dynamics -- a Particle-Based Mesoscale Simulation Approach to the Hydrodynamics of Complex Fluids
In this review, we describe and analyze a mesoscale simulation method for
fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now
called multi-particle collision dynamics (MPC) or stochastic rotation dynamics
(SRD). The method consists of alternating streaming and collision steps in an
ensemble of point particles. The multi-particle collisions are performed by
grouping particles in collision cells, and mass, momentum, and energy are
locally conserved. This simulation technique captures both full hydrodynamic
interactions and thermal fluctuations. The first part of the review begins with
a description of several widely used MPC algorithms and then discusses
important features of the original SRD algorithm and frequently used
variations. Two complementary approaches for deriving the hydrodynamic
equations and evaluating the transport coefficients are reviewed. It is then
shown how MPC algorithms can be generalized to model non-ideal fluids, and
binary mixtures with a consolute point. The importance of angular-momentum
conservation for systems like phase-separated liquids with different
viscosities is discussed. The second part of the review describes a number of
recent applications of MPC algorithms to study colloid and polymer dynamics,
the behavior of vesicles and cells in hydrodynamic flows, and the dynamics of
viscoelastic fluids
Multipolar Reactive DPD: A Novel Tool for Spatially Resolved Systems Biology
This article reports about a novel extension of dissipative particle dynamics
(DPD) that allows the study of the collective dynamics of complex chemical and
structural systems in a spatially resolved manner with a combinatorially
complex variety of different system constituents. We show that introducing
multipolar interactions between particles leads to extended membrane structures
emerging in a self-organized manner and exhibiting both the necessary
mechanical stability for transport and fluidity so as to provide a
two-dimensional self-organizing dynamic reaction environment for kinetic
studies in the context of cell biology. We further show that the emergent
dynamics of extended membrane bound objects is in accordance with scaling laws
imposed by physics.Comment: submitted to CMSB 0
Spatial Modeling of Vesicle Transport and the Cytoskeleton: The Challenge of Hitting the Right Road
The membrane trafficking machinery provides a transport and sorting system for many cellular proteins. We propose a mechanistic agent-based computer simulation to integrate and test the hypothesis of vesicle transport embedded into a detailed model cell. The method tracks both the number and location of the vesicles. Thus both the stochastic properties due to the low numbers and the spatial aspects are preserved. The underlying molecular interactions that control the vesicle actions are included in a multi-scale manner based on the model of Heinrich and Rapoport (2005). By adding motor proteins we can improve the recycling process of SNAREs and model cell polarization. Our model also predicts that coat molecules should have a high turnover at the compartment membranes, while the turnover of motor proteins has to be slow. The modular structure of the underlying model keeps it tractable despite the overall complexity of the vesicle system. We apply our model to receptor-mediated endocytosis and show how a polarized cytoskeleton structure leads to polarized distributions in the plasma membrane both of SNAREs and the Ste2p receptor in yeast. In addition, we can couple signal transduction and membrane trafficking steps in one simulation, which enables analyzing the effect of receptor-mediated endocytosis on signaling
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