Charge difference density calculations are a key aspect of materials and pharmaceutical research. This service allows the comparison of electron density distributions under two different conditions. The calculation method plays a key role in understanding chemical reaction mechanisms, intermolecular interactions and determining the active site of a drug. CD ComputaBio provides a top-notch charge difference density calculation service using the latest calculation methods to provide accurate insights into the electron density distribution in your research system.

Services Items

At CD ComputaBio, we offer a wide range of charge difference density calculation services, including：

• Identification of active sites in macromolecular and protein systems - The identification of active sites is critical in drug and materials research. Our team uses charge difference density calculations to accurately identify these sites for optimization of drug targets.
• Comparison of experimental and computational charges - Comparison between experimental and computational charges is critical to validate the accuracy of the computational methods used. We perform a comparative study of the charges obtained from both computational and experimental methods to improve the confidence of our results.

Systems Available

• Charge difference density calculations for molecules: Our team can calculate changes in the charge density distribution of molecules, providing insight into the electronic properties of molecules, such as reactivity, stability, and bonding before and after chemical reactions.
• Charge difference density calculations for solids: We can calculate changes in the charge density distribution of solid-state materials, including metals, semiconductors, and insulators. This allows us to study their electronic and physical properties such as electrical conductivity, band gap, and mechanical stability before and after system changes.
• Surface charge difference density calculations: We can calculate changes in the charge density distribution on the surface of materials, including metal and semiconductor surfaces. This allows us to study the electronic and chemical changes that occur at the surface level before and after surface modifications or reactions.

Methodology

Our charge difference density calculation method uses advanced computational algorithms that are based on quantum mechanical principles and density generalization theory. These methods allow us to accurately model the electronic structure of the system.

Algorithms

• Quantum mechanics/molecular mechanics (QM/MM) approach: We use this approach to include active sites in macromolecular and proteomics studies.
• Gaussian basis set: We use the Gaussian basis set of the algorithm to perform charge difference density calculations for large systems.

Deliverables

Upon completion of the analysis, the customer receives a detailed report that includes the change in charge density values and other analysis results. The report is presented in an easy-to-understand format, and we provide data interpretation and, where appropriate, recommendations for system optimization or modification. All of our analysis results are confidential and are shared only with the customer.

Why Choose Us?

Charge difference density calculations are an important step in materials and pharmaceutical research, providing insight into electron density distributions. By choosing CD ComputaBio, you are guaranteed accurate and reliable results, customizable services, and efficient delivery, while ensuring that you have comprehensive insight into your research system. Contact us today to learn more about our charge difference density services.