Quantum Chemistry is an indispensable tool in CADD research. High-throughput computer screening of ligand binding (such as docking or QSAR) can significantly reduce the time required for compound discovery and optimization. However, these quick solutions often lack the accuracy to explore the details of the binding mechanism. Instead, we can use the quality management (QM) method to obtain a more accurate representation of the molecular system. CD ComputaBio provides quality management calculation services to describe protein systems, including ligands and solvents, to better understand protein-ligand interactions with greater accuracy. Accurate force field parameters can be obtained from the ab initio results of small model structures using QM. It can also clearly describe the electronic structure of the molecule. CD ComputaBio is proud to provide the best quantum chemistry services to our clients.

Overall solutions

• QM/MM calculation

Using QM to calculate the properties of a large chemical library is time-consuming and costly. High-precision QM/MM calculation is a multi-scale calculation method to study ligand binding. By using quantum chemistry representing ligands combined with molecular mechanics to characterize proteins and solvents, modeling time can be greatly reduced without sacrificing.

• Force field parameters from scratch

Model research on the interaction of drugs with biological targets (such as receptors, enzymes, or other biological macromolecules) involves large chemical systems. In molecular mechanics, a ball spring model is used to describe molecules, and the force can be calculated from a potential energy function that considers structural characteristics (such as bond length, etc.) accuracy of results.

Our services

Features

• 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.

CD ComputaBio can offer you but not limited to:

• QM/MM computing service
• Density functional theory calculation
• Reverse virtual screening
• 3D-QSAR service

CD ComputaBio' quantum chemistry services can reduce the cost of later experiments. Quantum chemistry service 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.

Quantum Chemistry Service FAQS

• • Q: Can we use quantum chemistry services in drug design?

    • A: The process of drug discovery involves the identification of candidate molecules, synthesis of compounds, and testing of drug efficacy. Quantum chemistry is an essential tool in computer-aided drug design (CADD) research. High-throughput computer screening for ligand binding (e.g., docking or QSAR) can significantly reduce the time required for compound discovery and optimization.CADD is a specialized subdiscipline of rational drug design that uses computational methods to study/predict drug-receptor interactions. However, these rapid methods often lack the accuracy to explore the details of the binding mechanism. In contrast, more accurate representations of molecular systems can be obtained using QM methods.

  • Q: What services can you provide in quantum chemistry for drug design?

    • A: CD ComputaBio can offer you with the following quantum chemistry related services according to your needs:

      QMMM Simulation Services

      Hybrid quantum mechanical/molecular mechanical (QM/MM) simulations have become a popular tool for studying condensed-phase chemical reactions. In the QM/MM approach, the region of the system where the chemical process occurs is treated at the appropriate level of quantum chemical theory, while the rest is described by the molecular mechanics force field.

      Spectral prediction services

      As quantum chemistry research has advanced and computational software has been refined, they are playing an important role in scientific research and in the teaching of chemistry. Quantum chemistry computational software can not only simulate and analyze the three-dimensional structure and electronic orbitals of organic molecules, but also predict organic substances. UV spectra, IR spectra and NMR spectra.

  • Q: Can we use quantum chemistry services to describe protein systems?

    • A: CD ComputaBio offers QM computational services to describe protein systems, including ligands and solvents, in order to more accurately understand protein-ligand interactions. the QM tool provides accurate force field parameters for ab initio calculations based on small model structures. It also provides a clear description of the electronic structure of the molecule.

  • Q: What spectrum prediction services can you offer?

    • A: CD ComputaBio can offer you with the following spectrum prediction services according to your needs:

      IR and Raman

      UV-visible

      NMR

      Circular dichroism (VCD)

      Electronic circular dichroism (ECD)

      Optical dispersion (ORD)

      Harmonic vibration-rotation coupling

      Anharmonic vibration

      Vibration-rotation coupling