Applications of Quantum Chemistry

Quantum chemistry is a branch of theoretical chemistry and basic science that applies the principles and methods of quantum mechanics to study problems in chemistry. The research scope includes the structure and performance of stable and unstable molecules and the relationship between their structure and performance, the interaction between molecules, the collision and interaction between molecules and other issues.

Quantum ChemistryFigure 1. Quantum chemistry.

Model Generation Calculation Method

This method can be divided into the following categories:

  • Molecular orbital method (referred to as MO method, see molecular orbital theory);
  • Valent bond method (referred to as VB method, see valence bond theory).

The molecular orbital method is the generalization of the atomic orbital to the molecule. In the physical model, it is assumed that each electron in the molecule moves in the average potential field generated by all the nuclei and electrons, that is, each electron can be a single electron function ( The function of the coordinate of the electron) to express its state of motion. This single-electron function is called the molecular orbital, and the motion state of the entire molecule is composed of the molecular orbitals of all the electrons of the molecule. This is the origin of the name of the molecular orbital law.


The quantum chemical calculation of biological macromolecular systems has always been a challenging research field. Specifically, the theoretical research of biological macromolecular systems is of great significance. Since quantum chemistry can carry out detailed theoretical research on the system at the molecular and electronic levels, it is difficult to replace other theoretical research methods. Therefore, in order to deeply understand the catalysis of enzymes, gene duplication and mutation, the recognition and binding process and mode of action between drugs and receptors, it is necessary to use quantum chemistry methods to study these biological macromolecular systems. There is no doubt that this kind of research can help people purposely regulate the catalytic action of enzymes, and even modify the structure of enzymes, design and synthesize artificial enzymes; it can reveal the mystery of heredity and mutation, and then regulate gene replication and mutation. It can benefit humanity; new drugs with high efficiency and low toxicity can be designed according to the binding process and action characteristics of drugs and receptors, etc. Using quantum chemistry to study life phenomena is beyond meaningful.


 Applications of Quantum Chemistry

  • Generate new parameters for small compounds.
  • Comprehensive virtual screening of chemical spaces.
  • QM / MM calculation and ligand optimization for protein-ligand binding mechanism.
  • GPU-accelerated parallel computing ensures fast turnaround time.

Related Services:

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