Molecular Dynamics Simulation Service

Molecular Dynamics (MD) simulation is a set of molecular simulation methods and a powerful tool for studying condensed matter systems. Through molecular dynamics simulations, researchers get the trajectory of the atoms in the system, and can observe various microscopic details of the process of atom movement. Through the dynamic simulation of the research system, we can understand the movement and biological function of biological macromolecules, the interaction mechanism between protein and small molecules, and the self-assembly process of nanomaterial molecules at the molecular level. Molecular dynamics simulation is a powerful supplement to theoretical calculations and experimental methods, and is widely used in the fields of physics, chemistry, material science, and biomedicine.

Molecular dynamics simulationFigure 1. Molecular dynamics simulation. (ComputaBio)

Our simulation services

Project name Molecular dynamics simulation service
Samples requriements Protein, enzyme, lipid, membrane protein,petide., etc.
Detection cycle 3-5 days.
Service including We provide you with raw data and calculation result analysis service.
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Our simulation service process

Determine the starting configuration

The first step in molecular dynamics simulation is to determine the initial configuration. The lower energy initial configuration is the basis of molecular simulation.

Enter equilibrium phase

The molecules identified in the previous step form an equilibrium phase, and its configuration, temperature, and other parameters are monitored when the equilibrium phase is constructed.

Enter the production phase

After entering the production stage, the molecules and atoms in the system begin to move according to the initial speed.

Calculation results

Use the various states of the sampled system to calculate the potential energy of the system at that time, and then calculate the configuration integral.

Molecular dynamics simulation service

Our advantage

  • Mature and reliable molecular simulation platform: rich project experience, participate in major projects and release advanced cooperation results.
  • Based on high-quality data analysis, the analysis contents and methods of pre-research and verification are indeed mature and feasible.

Our molecular dynamics simulation service but not limited to:

Applications of Molecular dynamics simulation service

ComputaBio provides corresponding molecular dynamics simulation services. Our molecular dynamics simulations provide accurate approximations of the behavior of real molecules 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.

* It should be noted that our service is only used for research, not for clinical use.

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