Protein Molecular Dynamics Simulation Service

Protein molecular dynamics (MD) is a computer simulation technique that allows the use of physics laws to predict the time-dependent evolution of interacting particle systems. Considering the flexibility of proteins, it is essential to study the dynamic development of biological systems, because many biological phenomena involving proteins are dynamic processes, including transport, molecular recognition, enzyme catalysis, and allosteric regulation. Static models generated by NMR, X-ray crystallography and homology modeling provide valuable insights into the structure of macromolecules, while MD simulation can provide information about protein conformation changes and binding under predetermined physiological conditions (e.g., temperature, pressure). Thermodynamic atomic level information allows the study of protein systems in a time frame that is not accessible by current experimental methods.

Our services process

CD ComputaBio uses the most advanced software tools to study the molecular dynamics of protein systems. The general workflow of our MD simulation service includes the following steps:

  • First, select a model system in which to fix the missing fragments and determine the protonation status.
  • Then, by solving the Newtonian equation of motion, the energy of the system is minimized and balanced until the properties of the system no longer change with time.
  • After balancing, perform a production run within an appropriate time period to output the trajectory, and then analyze it to obtain the characteristics of interest.

Process of MD.Figure 1. Molecular dynamics simulation process.

Our simulation services

Project name Protein molecular dynamics simulation service
Samples requirement The initial structure of the protein, PDB ID, etc.
Timeline Depends on the time you need to simulate.
Deliverables We provide you with raw data and calculation result analysis service.
Price Inquiry

Our molecular dynamics simulation services

Our advantages

  • Our team members are researchers from famous universities or scientific research institutions, and have extensive experience in protein molecular dynamics simulation of drugs and biological systems.
  • We have independently or assisted clients to complete a large number of related topics. Through experiments and calculations, we have complemented each other, and many results have been published in various famous SCI journals in the field of life medicine.

CD ComputaBio has rich practical experience and core technology in protein molecular dynamics simulation, and provides high-quality and high-quality technical services for scientific researchers. Our molecular dynamics simulations provide accurate approximations of real molecular behaviors, and have proven to be very useful in understanding the biochemical basis of physiological events at different stages of drug development, even in different fields such as materials science. Welcome to contact us!

* For Research Use Only.