Molecular Dynamics Analysis Service

Molecular dynamics (MD) is a computer simulation method used to analyze the physical movement of atoms and molecules. Allow atoms and molecules to interact within a fixed period of time, giving a dynamic "evolution" view of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving the Newton equation of motion of the interacting particle system, where the forces between the particles and their potential energy are usually calculated using the electric potential between atoms or the molecular mechanical force field. This method is mainly used in chemical physics, materials science and biophysics. We can provide a variety of molecular dynamics analysis services, which will be described in detail below.

Molecular dynamics simulation and result analysis.Figure 1. Molecular dynamics simulation. (CD ComputaBio)

Our simulation services

Project name Molecular dynamics analysis service
Samples requirement Please provide the original file after your calculation, if you need molecular dynamics service, you can directly provide the initial structure of PDB ID, etc.
Timeline 3-5 days.
Deliverables We provide you with raw data and calculation result analysis service.
Price Inquiry

We can provide the following molecular dynamics analysis services:

Hydrogen bond analysis services

Hydrogen bonding is a weak force that forms a special type of dipole-dipole attraction, when hydrogen atoms occurs when bonding to another electronegative atom with a lone pair of electrons present in a strongly electronegative atom.

Binding free energy (MM/GBSA) analysis service

The binding free energy refers to the interaction between the ligand and the receptor. With the continuous deepening of drug-protein interaction theory research and the rapid development of computer-aided technology, free energy calculation methods are gradually improved.

Cluster analysis service

Cluster analysis or clustering is the main task of exploratory data mining and a common technique for statistical data analysis.

PCA analysis service

We 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.

Secondary structure analysis service

The secondary structure is previously defined by the hydrogen bonds of the biological macromolecules in the atomic-weight structure.

Our advantage

  • Molecular dynamics simulation saves a lot of labor costs.
  • Short calculation period and fast speed.
  • The funds required are far less than biological or chemical experiments.
  • High calculation accuracy.

Our molecular dynamics analysis services

Molecular dynamics analysis service 1

CD ComputaBio provides corresponding molecular dynamics analysis 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 provide you with hydrophobic interaction analysis service, binding free energy decomposition analysis services, hierarchical clustering service and secondary structure analysis service other related services. If you are interested in our services, please contact us for more detailed information.

* For Research Use Only.