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.
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.
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.
|Project name||Quantum Chemistry Service|
|Samples requirement||Our quantum chemistry service requires you to provide specific requirements.|
|Timeline||Decide according to your needs.|
|Deliverables||We provide you with raw data and analysis 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.
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.
A: CD ComputaBio can offer you with the following quantum chemistry related services according to your needs:
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.
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.
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.
A: CD ComputaBio can offer you with the following spectrum prediction services according to your needs: