We use molecular dynamics simulation to predict changes over time in the enzyme system that contains proteins, DNA / RNA, lipids, and other small ligands, hence exploring important biological and pharmaceutical events. Specifically, it is possible to refine the structure determined by experiments, evaluate enzyme-ligand binding, and study biocatalytic processes. MD simulation is particularly useful in computer-aided drug discovery. It can be used to identify hidden or allosteric binding sites, enhance traditional virtual screening methods, and directly predict the binding energy of small molecules.
Figure 1. Enzyme changes shape by induced fit upon substrate binding to form enzyme-substrate complex.
|Project name||Enzyme molecular dynamics simulation service|
|Samples requriements||The initial structure of the enzyme, PDB ID, etc.|
|Detection cycle||Depends on the time you need to simulate.|
|Service including||We provide you with raw data and calculation result analysis service.|
ComputaBio is a professional information science overall solution company that provides molecular dynamics simulation services for the biopharmaceutical field. The team members are researchers from famous universities or scientific research institutions at home and abroad. Has extensive experience in simulation. If you have service needs in molecular simulation, please feel free to contact us!