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. 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 can all be understood. 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.
Figure 1. Molecular dynamics simulation. (CD ComputaBio)
|Project name||Molecular dynamics simulation service|
|Samples requirement||Protein, enzyme, lipid, membrane protein,petide., etc.|
|Deliverables||We provide you with raw data and calculation result analysis service.|
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.|
|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.|
CD 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.