Publication

Spontaneous Vesicle Self-Assembly: A Mesoscopic View of Membrane Dynamics

2012
Journal Articles

Abstract

Amphiphilic vesicles are ubiquitous in living cells and industrially interesting as drug delivery vehicles. Vesicle self-assembly proceeds rapidly from nanometer to micrometer length scales and is too fast to image experimentally but too slow for molecular dynamics simulations. Here, we use parallel dissipative particle dynamics (DPD) to follow spontaneous vesicle self-assembly for up to 445 μs with near-molecular resolution. The mean mass and radius of gyration of growing amphi- philic clusters obey power laws with exponents of 0.85 ( 0.03 and 0.41 ( 0.02, respectively. We show that DPD provides a computational window onto fluid dynam- ics on scales unreachable by other explicit-solvent simulations.

Official source

https://infoscience.epfl.ch/entities/publication/d2a5df92-9011-4a75-8d33-0fb701a0658e

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2012
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/d2a5df92-9011-4a75-8d33-0fb701a0658e

About this result

Related concepts (32)

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Protocell

A protocell (or protobiont) is a self-organized, endogenously ordered, spherical collection of lipids proposed as a stepping stone toward the origin of life. A central question in evolution is how simple protocells first arose and how they could differ in reproductive output, thus enabling the accumulation of novel biological emergences over time, i.e. biological evolution. Although a functional protocell has not yet been achieved in a laboratory setting, the goal to understand the process appears well within reach.

Molecular modelling

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.

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Spontaneous Vesicle Self-Assembly: A Mesoscopic View of Membrane Dynamics

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