Molecular Volume Calculation Service

Vivian Smith16 Aug, 2023Health

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).