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#1 2020-10-25 08:48:11
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 54
molecule solubility
Hello,
It is possible, computationally, evaluate the molecule solubility, or, How do we know that the molecule x is more soluble than compound y?
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#2 2020-10-27 07:56:50
Re: molecule solubility
The most rigorous way is performing molecular dynamics simulation of the substance in a given solvent environment, using such as GROMACS program.
From pure quantum chemistry perspective, you can calculate solvation free energy using SMD implicit solvation model, which is a key factor determining solubility, it is expected that the more negative the value, the higher the solubility. However, you should also consider vaporization free energy of the substance, which reflects the difficulty of scattering the substance from solid state to ideal gas state.
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#3 2020-10-27 14:29:57
- may01dz
- Member
- Registered: 2018-07-17
- Posts: 54
Re: molecule solubility
well, thank you very much
The most rigorous way is performing molecular dynamics simulation of the substance in a given solvent environment, using such as GROMACS program.
From pure quantum chemistry perspective, you can calculate solvation free energy using SMD implicit solvation model, which is a key factor determining solubility, it is expected that the more negative the value, the higher the solubility. However, you should also consider vaporization free energy of the substance, which reflects the difficulty of scattering the substance from solid state to ideal gas state.
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