Does anyone know an unbiased way to define the cavity and volume of macrocycles, such as crown ethers, cyclodextrin, and similar molecules, using quantum chemistry software?
All papers that I'm reading show approaches that depend on the right choice inside the cavity.
Thank you for your answer,
But can you provide the link for the code? I'm searching on the web, and the suggested softwares are not related to chemical structure.
Install ChemDrew Pro 12.0.
Look for example of macrocycle's volume calculation to one of my works: (p. 14): https://aeterna-ufa.ru/sbornik/IN-2023-02-2.pdf
the most precise method -- to take the single crystal and to conduct the x-ray diffraction study. alternatively -- to resort to DFT calculations. I use ORCA.
Кирилл Корнилов modeling in ChemDraw is not a scientifically recognized method. it is used for the presentations only. you will not publish these results in decent journals. specifically, forget for Scopus)))
A. V. Dobrydnev, I know it. No problem. For Scopus, of coarse, we can use results of RCA only. But just for for curiosity we can use computer models too.
Thank you for your replies. I really need the volume cavity well calculated for publications and comparisons of my DFT and QM/MM results with the crystallography data to evaluate our theoretical models.
Recently, I discovered the MoloVol code, which can solve my problem.
(Article MoloVol: an easy-to-use program for analyzing cavities, volu...
)
Maybe this one can help you...
Article CageCavityCalc (C3): A Computational Tool for Calculating an...
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