Membrane Protein Molecular Dynamics Simulation Service

The protein contained in the biological membrane is called membrane protein, which is the main undertaker of the function of the biological membrane. According to the difficulty of protein separation and the location in the membrane, membrane proteins can be basically divided into three categories: external membrane proteins or peripheral membrane proteins, internal membrane proteins or integral membrane proteins and lipid-anchored proteins. Membrane proteins include glycoproteins, carrier proteins and enzymes. Usually, some sugars are attached to the membrane protein. These sugars are equivalent to transmitting signals to the cell through changes in the molecular structure of the sugar itself.

Membrane protein

Figure 1. Membrane protein


The functions of membrane proteins are manifold. Membrane proteins play a very important role in many life activities of organisms, such as cell proliferation and differentiation, energy conversion, signal transduction and material transportation. It is estimated that about 60% of drug targets are membrane proteins. Membrane proteins can be used as "carriers" to transport substances in and out of cells. Some membrane proteins are specific receptors for hormones or other chemical substances. For example, thyroid cells have receptors for thyroid stimulating hormone from the pituitary gland. There are also various enzymes on the membrane surface, which enable specific chemical reactions to proceed on the membrane, such as the endoplasmic reticulum membrane that can catalyze the synthesis of phospholipids. The recognition function of cells is also determined by the proteins on the membrane surface.

Overall solutions

CD ComputaBio uses molecular dynamics to simulate single membrane proteins and more complex membrane systems. About 20%-30% of genes in the genome of organisms encode membrane proteins. Membrane proteins play a key role in a variety of cellular functions, such as ligand-receptor binding, signal transduction, molecular transport, intercellular recognition, and cellular adhesion etc. At present, in the fields of biological research and drug development, the demand for membrane proteins as targets is increasing. CD ComputaBio can provide you with professional membrane protein molecular dynamics simulation services, including system coarse-graining and adding lipid bilayers, water and ions, bilayers and water balance, and reverse mapping to all atomic representations. In addition, We can also provide simulation results analysis services.

Services items

Project name Membrane protein molecular dynamics simulation service
Our services
  • Membrane protein initial system construction.
  • Coarse the system and add lipid bilayer, water and ions.
  • Molecular dynamics simulation of membrane protein.
  • Analysis of the MD results of membrane protein analysis.
Cycle Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Product delivery mode The simulation results provide you with the raw data and analysis results of molecular dynamics.
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Our Features

MD of membrane protein
  • CD ComputaBio has a mature and reliable molecular simulation platform: rich project experience, participating in major projects and releasing advanced cooperation results.
  • CD ComputaBio is based on high-quality data analysis, the content of the analysis, and the pre-research and verification methods are indeed mature and feasible.
  • CD ComputaBio provides corresponding molecular dynamics simulation services. Our molecular dynamics simulations provide accurate approximations of real molecular behavior and have proven to be very useful for understanding the different stages of drug development. We can also analyze these results for you. If you are interested in our services, please contact us for more detailed information. If you have any needs in this regard, please feel free to contact us.


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