Quantum Chemistry Service in Drug Design

The process of drug discovery involves the identification of molecular candidates, the synthesis of compounds, and the testing of drug efficacy. Computer-aided drug design (CADD) is a specialized sub-discipline of rational drug design, which uses computational methods to study/predict drug-receptor interactions. Quantum chemistry 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 fast methods usually lack the accuracy of exploring the details of the binding mechanism. Instead, using the QM method can obtain a more accurate representation of the molecular system.

Overall solutions

CD ComputaBio provides QM calculation services to depict protein systems, including ligands and solvents, so that protein-ligand interactions can be understood with higher accuracy. The QM utility program can provide accurate force field parameters from the results of ab initio calculations of small model structures. It can also clearly describe the electronic structure of the molecule.

QMMM Simulation Service

Quantum Chemistry Service in Drug Design 1

Hybrid quantum mechanics/molecular mechanics (QM/MM) simulations have become a popular tool for investigating chemical reactions in condensed phases. In QM/MM methods, the region of the system in which the chemical process takes place is treated at an appropriate level of quantum chemistry theory, while the remainder is described by a molecular mechanics force field.

Spectrum Prediction Service

Quantum Chemistry Service in Drug Design 2

With the deepening of quantum chemistry research and the improvement of computing software, they play an important role in the process of scientific research and chemistry teaching. Quantum chemistry computing software not only can simulate and analyze the three-dimensional structure and electronic orbit of organic molecules, but also predict organic matter. The ultraviolet spectrum, infrared spectrum and nuclear magnetic resonance spectrum.


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

Our services

Project name Quantum Chemistry Service in Drug Design
Samples requirement Our quantum chemistry service in drug design require you to provide specific requirements.
Screening cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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Related Services:

CD ComputaBio provide the following service but not limit to:

CD ComputaBio' quantum chemistry service in drug design can reduce the cost of later experimental screening. Quantum chemistry service in drug design 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.

* For Research Use Only.