CD ComputaBio specializes in providing computer-aided services for simulating composite nanomaterials for the drug design field. Our team of experienced scientists and engineers utilize advanced computational techniques and simulation algorithms to help accelerate the drug discovery and design process.

Services Items

• Simulation of structure optimization of composite nanomaterials: Through computational simulation and optimization algorithms, we can predict the structures and interactions of different materials to provide accurate basic data for drug design.
• Simulation of interactions between drug molecules and composite nanomaterials: We can simulate the interactions between drug molecules and composite nanomaterials to evaluate the adsorption, release and transport effects of drugs and help drug designers select appropriate nanomaterials.
• Performance prediction and optimization of nanomaterials: through techniques such as molecular dynamics simulations and quantum mechanical calculations, we can predict the properties of nanomaterials, including stability, mechanical properties, optical properties, etc., to provide effective guidance for drug design.
• Simulation of drug delivery performance of composite nanomaterials: we can evaluate the effect of composite nanomaterials in drug delivery, including drug encapsulation rate, release kinetics and targeting performance, etc., in order to improve the efficacy and safety of drugs.

Our Materials

We provide computational services to simulate composite nanomaterials, including but not limited to the following materials:

• Carbon-based nanomaterials: graphene, carbon nanotubes, etc.
• Metal nanoparticles: gold, silver, copper, etc.
• Two-dimensional materials: boron nitride, molybdenum disulfide, etc.
• Organic-inorganic hybrid materials: metal-organic skeleton materials, porous inorganic materials, etc.
• Composite materials: such as polymer nanocomposites, nanoceramic composites, etc.

Algorithms

We utilize advanced computer-aided drug design algorithms, including but not limited to the following:

Molecular force field simulation: the structure and mechanical properties of nanomaterials are calculated by classical force field simulation methods.

• Quantum mechanical calculations: using density functional theory and quantum mechanical simulation methods, we calculate the electronic structure and optical properties of nanomaterials, etc.
• Molecular dynamics simulation: assess the dynamic properties and stability of composite nanomaterials by simulating the motion and interaction of molecules.
• Adsorption kinetics simulation: simulate the adsorption process of drug molecules on nanomaterials and predict the adsorption and release kinetic properties of drugs.

Why Choose Us?

Our team consists of scientists and engineers with multidisciplinary backgrounds in drug design, computational chemistry and bioinformatics, enabling us to provide a full range of services and solutions. Our simulation calculations are validated and we provide detailed interpretation and analysis of the results to help our clients better understand the simulation data. We use the latest computer technology and computing platforms to ensure the accuracy and efficiency of our simulations. We provide customized simulation design solutions and technical support according to our clients' needs and research objectives.