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Phospholipid Membrane Molecular Dynamics Simulation

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Membrane phospholipids are complex molecules. They perform a significant functional role in biology, similar to proteins. Molecular dynamics (MD) simulations are a crucial tool for understanding phospholipid membranes. Alfa Chemistry provides customers with top-notch MD simulations of phospholipid membranes. The advances in computing power have made it possible to swap out simple models for more complicated ones. In order to learn more about the structure and kinetics of complicated systems like lipid/water dispersions, MD technology is a useful tool. Additionally, MD can address essential information that are not available through experimentation.

Phospholipid Membrane Molecular Dynamics Simulation

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Alfa Chemistry begins by building a simulation system that reproduces experimental results and can be used as a model membrane in future simulations. Once this objective is accomplished, further knowledge can be gathered about characteristics that are more challenging to observe experimentally. Atomic trajectories are computed by numerically integrating Newton's equations of motion in the MD simulation technique. We applied a jumping algorithm to solve the equations. The simulation program used is based on GROMOS, which is suitable for more efficient simulation of lecithin membranes, resulting in a performance of 1 ps simulation (500 steps) per 2.5 hours of CPU time on Cyber 170/760.

Project NamePhospholipid Membrane Molecular Dynamics Simulation Service
DeliverablesWe provide all raw data and analysis services to our customers.
Samples RequirementThe initial structure of the phospholipid membrane, PDB ID, etc.
Timeline DecideAccording to customers' needs
PricePlease contact us for an inquiry

Our simulations, particularly in the liquid crystal phase, can serve as an accurate representation of the phospholipid membrane when compared to credible experimental data (bilayer repetition distances, surface area per lipid, tail order parameters, and atomic distribution). Further analysis of the trajectories reveals valuable information about various properties.

Molecular dynamics simulation of a phospholipid model membrane (DMPC). The system contained 128 lipid molecules, hydrated by 2577 water molecules to guarantee full hydration of the bilayer. An allatom Molecular Dynamics simulation was then run for 0.1 microseconds.Fig 1. Molecular dynamics simulation of a phospholipid model membrane (DMPC). The system contained 128 lipid molecules, hydrated by 2577 water molecules to guarantee full hydration of the bilayer. An allatom Molecular Dynamics simulation was then run for 0.1 microseconds. (Rheinstädter M. C, et al. 2008)

We want to underline that the textbook description of static, homogeneously aggregated lipids, which serve only as an operating field for proteins, should be replaced by a more dynamic, inhomogeneous membrane, in which the membrane has its own role. The past few years have seen a number of studies and simulations that have demonstrated that biological membranes are more complicated than previously thought.

Our Advantages

  • The researchers all come from renowned universities or research centers and have extensive backgrounds in the simulation of protein molecular dynamics.
  • On a wide range of linked themes, we have either worked on our own or offered support to our clients. Numerous findings from the calculations and tests have been published in a number of major SCI publications in the field of life sciences.

Alfa Chemistry is committed to providing customers with high-end and high-quality technical services, and has rich practical experience and core technology in phospholipid membrane MD simulation. This service will provide accurate simulations of the behavior and structure of phospholipid membranes, which have proven to be very helpful in a variety of related biological studies. Please contact us.

Reference

  • Rheinstädter M. C, et al. (2008). "Motional Coherence in Fluid Phospholipid Membranes." Phys Rev Lett. 101(24): 248106.

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