April 13, 2021, 03:00:52 AM
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Topic: Calculating chemical/physical features over molecular surface  (Read 180 times)

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Offline Shirel

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Hi all,
I am looking for a software the can calculate molecular surface as well as properties over that surface (such as hydrophobicity, electron density, electric potential, etc.).

Thanks ahead!

Offline Enthalpy

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Re: Calculating chemical/physical features over molecular surface
« Reply #1 on: March 08, 2021, 06:31:50 PM »
Hi Shirel, welcome!

And you hope that the output of such a software would make any sense?

To the very least, it would need an extremely accurate description of what a given surface comprises. Just a few molecular layers change completely these properties, and these adsorbed molecules are usually unknown, even in microelectronics with extreme cleanliness and control.

When cleaning silicon (during the paleomonolithic era), a simple visual test was hydrophobicity. Describing the surface as "silicon" wouldn't have sufficed, since it was still "silicon" after cleaning, but had become hydrophobic.

Except in the best technological vacuum, a surface gets contaminated within microseconds, and by unknown compounds. Are you limiting the predictions to perfect vacuum only?

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