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.
Figure 1. Molecular dynamics simulation. (CD ComputaBio)
|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.|
|Deliverables||We provide you with raw data and calculation result analysis service.|
|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.|
|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 or clustering is the main task of exploratory data mining and a common technique for statistical data analysis.|
|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.|
|The secondary structure is previously defined by the hydrogen bonds of the biological macromolecules in the atomic-weight structure.|
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.