Molecular Property Prediction


Molecular property prediction is the task of predicting the properties of a molecule from its structure. Molecular property prediction based on computational chemistry can help predict several molecular properties and is important for scientific research and material discovery. CD ComputaBio can find the right and effective computational method for you. We can also help develop advanced algorithms for molecular property prediction that are very useful and time-saving, especially for predicting large numbers of molecules and thus accelerating drug discovery.

Our Services

Molecular Property Prediction

  • Molecular Orbital Analysis

We study the molecular machinery through molecular orbital visualization, molecular orbital calculations, and prediction of properties affected by molecular orbitals. At CD ComputaBio, multiple theoretical approaches are available to provide molecular orbital analysis, calculate the potential energy surface of chemical reactions, and interpret chemical reactivity.

  • Wavefunction Stability Testing

When faced with an unknown system, in order to obtain a stable electronic configuration, CD ComputaBio can use the following process to gradually obtain a stable wave function, and use the stable wave function as an initial guess to optimize the molecular configuration.

  • Spectrum Prediction Service

With the improvement of computational software, they play an important role in the process of scientific research and chemistry teaching. We can simulate and analyze the 3D structure and electronic orbitals of organic molecules, predict organic matter, UV spectra, IR spectra and NMR spectra.

  • Dipole Moment Calculation Service

Since the molecular dipole moment is closely related to the polarity of the molecule and the molecular configuration, by calculating the dipole moment, CD ComputaBio can help you to determine the physical and chemical properties related to the polarity of the molecule and the molecular configuration.

  • Charge Distribution Prediction

Charge distribution density can be measured by charge distribution prediction, which is an important tool for studying the physical and chemical properties of many molecules. Our scientists have devised various sophisticated algorithms, including first-principles calculations and last-time Monte Carlo algorithms to calculate the charge distribution of atoms, molecules and materials, predicting bulk charge density, surface charge density and linear charge density.

Systems Available

CD ComputaBio can calculate systems including but not limited to: crystalline, amorphous, 2D materials, surfaces, interfaces, solids, etc.

Algorithms and Software

USPEX, Materials Studio, VASP, Gaussian.

Our Capabilities

  • High-performance server
  • High-throughput energy band structure calculations facilitate your research.
  • Accurate prediction.
  • Quick calculation.

Why Choose Us?

CD ComputaBio' molecular property prediction service reduces the cost of later experiment. Molecular property prediction 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.

* For Research Use Only.