Molecular Volume Calculation Service

Molecular Volume

Molecular Volume Calculation Service 1

The definition of molecular volume depends on how we define the range of molecules. Usually we define the volume enclosed by the molecular van der Waals surface as the molecular volume, also known as the van der Waals volume of the molecule. The most commonly used van der Waals surface is the 0.001 electrons/ proposed by Bader. Bohr3 electron density constitutes the isosurface (in the gas phase).

Van der Waals surface

The atoms in a molecule can be regarded as small spheres with van der Waals radius as the radius. These small spheres are piled together, connecting the surfaces of different spheres to form a continuous surface. This surface is called the van der Waals surface, which is a closed curved surface that envelops the entire molecule. However, due to the charge transfer in the molecule, the van der Waals surface defined by this method is inaccurate. The commonly used van der Waals surface is the isosurface composed of 0.001 electrons/Bohr3 electron density proposed by Bader (generally in In the gas phase, 0.001 electrons/Bohr3 is used, and in the condensed phase, 0.002 electrons/Bohr3).

Molecular Volume Calculation Service 2

Overall solutions

Our calculation process is as follows:

  • Optimize molecular structure.
  • Volume calculation:Use the optimized molecule as the initial structure, and use a larger method basis set to calculate the molecular volume.
  • Read the result.

Molecular Volume Calculation Service 3

Molar volume = 348.493 bohr**3/mol in the 9th line gives the final calculated molecular volume: 348.493 Bohr3.

Our services

Project name Molecular Volume Calculation Service
Samples requirement Our molecular volume calculation service requires you to provide specific requirements.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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Precautions

In actual research, if you use the default settings, it is likely to cause large errors. If computing resources allow, you should ensure a larger number of random points. It is also not recommended to set a small random number of points and then calculate the average value multiple times.

CD ComputaBio can offer you but not limited to:

CD ComputaBio' molecular volume calculation service can reduce the cost of later experimental screening. Molecular volume calculation 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.

* It should be noted that our service is only used for research, not for clinical use.

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