Hydrogen-bonded molecules calculation protocol

MolSurf parameters [33] are descriptors derived from quantum mechanical calculations. These descriptors are computed at a surface of constant electron density, with which a very fine description of the properties of a molecule at the Van der Waals surface can be obtained. They describe various electrostatic properties such as hydrogen-bonding strengths and polarizability, as well as Lewis base and acid strengths. MolSurf parameters are computed using the following protocol. 

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