Quantum Chemistry Service

Quantum chemistry is the application of the basic principles and methods of quantum mechanics to study chemical problems. The research scope includes the structure and performance of stable and unstable molecules and the relationship between structure and performance; the interaction between molecules; the collision and interaction between molecules and other issues.


Quantum Chemistry Service

The molecular orbital method is the generalization of the atomic orbital to the molecule, that is, in the physical model, it is assumed that each electron in the molecule moves in the average potential field generated by all nuclei and electrons, that is, each electron can be determined by a single-electron function (electronic Coordinate function) to express its state of motion, and call this single-electron function the molecular orbital, and the motion state of the entire molecule is composed of the molecular orbitals of all the electrons in the molecule (linear combination of products).

Model studies on the interaction of drugs with biological targets such as receptors, enzymes or other biological macromolecules involve large-scale chemical systems. In molecular mechanics, the ball spring model is used to describe the molecule, and the force can be calculated from the potential energy function considering the structural characteristics (such as bond length, etc.).

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CD ComputaBio's mission is to accelerate and stimulate the vitality of customers' research chemistry through accurate and feasible calculation of quantum chemistry data. We serve our customers by providing key guidance indicators quickly and on a large scale to shorten the time to market and provide clear directions for complex research challenges in the following areas:

Quantum Chemistry Service

Services items

Project name Quantum chemistry service
Our services
  • ECD calculation service (absolute configuration determination)
  • Quantitative calculations (quantum chemical calculations)
  • QM, QM/MM, QM/MD
  • Catalytic reaction mechanism calculation
  • Transition state search and energy calculation
  • Chemical reaction pathway and potential energy surface calculation
  • Spectrum calculation, resonance frequency calculation
  • Calculation of thermodynamic properties
  • Enzyme catalytic mechanism simulation
Cycle Depends on the time you need to simulate and the time required for the system to reach equilibrium.
Product delivery mode The simulation results provide you with the raw data and analysis results of molecular dynamics.
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The process of drug discovery involves the identification of molecular candidates, the synthesis of compounds, and the testing of drug efficacy. Quantum chemical calculation is an indispensable tool in CADD research. High-throughput computer screening for ligand binding (such as docking or QSAR) can significantly reduce the time required for compound discovery and optimization. However, these quick methods usually lack the accuracy of exploring the details of the binding mechanism. Instead, we can use quantum chemistry methods to obtain more accurate representations of molecular systems. CD ComputaBio provides high-quality quantum chemical computing services to describe protein systems, including ligands and solvents, in order to better understand protein-ligand interactions with higher accuracy. If you have any needs in this regard, please feel free to contact us.


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