Quantum Chemistry Service

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.