Global Simulations of Enzymatic Catalysis

Enzyme catalysis includes complex processes such as the transport of substrates to the active area, selective catalysis of chemical reactions and product release. Due to the complex environmental effects of proteins, any chemical and non-chemical process may be a key step in determining enzyme activity. With the development of theoretical and computational chemistry, especially the continuous improvement of combined quantum mechanics/molecular mechanics (QM/MM), the mechanism of enzyme catalytic reaction can be explained at the atomic and electronic level, a complement for limitations of experimental methods.

Enzymatic process (substrate binding, chemical reaction, and product release).Figure 1. Enzymatic process (substrate binding, chemical reaction, and product release).

Our method

Global Simulations of Enzymatic Catalysis 1

  • QM/MM and QM/MM MD
  • Free energy calculation
  • Key residue analysis
  • MM MD and RAMD

Overall solutions

  • In order to fully understand the catalytic activity of enzymes, CD ComputaBio has conducted extensive combined quantum/molecular mechanics (QM/MM) and classical molecular mechanics (MM) dynamic simulation (MD) studies on several types of enzyme catalytic processes.
  • CD ComputaBio will analyze the molecular mechanism of the entire enzyme catalytic process, the role of key residues and the environmental effects of proteins, which will enrich your understanding of enzyme catalytic activity.
  • With the further improvement and development of multi-scale models and computational simulation methods, the full-scale simulation research of the enormous and complex biological enzyme catalytic process can be explicated, and related research in enzyme engineering can also be supported. In addition, the VEDA4 program is used to analyze the vibration mode distribution corresponding to the absorption peak, and then to predict the infrared spectrum.

Our services

Project name Global Simulations of Enzymatic Catalysis Service
Samples requirement Our global simulations of enzymatic catalysis service require you to provide specific requirements.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
Price Inquiry

CD ComputaBio can offer you but not limited to:

Global Simulations of Enzymatic Catalysis 2

CD ComputaBio' global simulations of enzymatic catalysis can reduce the cost of later experiments. Global Simulations of Enzymatic Catalysis is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.

* It should be noted that our service is only used for research, not for clinical use.




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