| Autor: |
Ramírez García, Carlos, Méndez-Maldonado, Gloria Arlette, Guillermo Méndez-Bermúdez, José, Núñez-Rojas, Edgar |
| Předmět: |
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| Zdroj: |
Molecular Simulation; Feb2023, Vol. 49 Issue 4, p393-402, 10p |
| Abstrakt: |
Solubility in water, free energy of solvation (ΔG s o l v ) and free energy of hydration (ΔG h y d ) were determined for 86 organic liquids using Molecular Dynamics simulations in order to find out the relation among these properties. Both, correlation between ΔG h y d and solubility and correlation between ΔG s o l v and solubility are not clearly defined. However, by defining Δ s =ΔG s o l v − Δ G h y d , it is found a numerical relation between Δ s and solubility. This result was verified for pentane, ethanol and, hexanol of three different force fields (TraPPE-UA, CHARMM and, GROMOS). Also, it was studied the relation of these properties by increasing hydrophobicity in a functional group through the number of carbon atoms of the hydrocarbon chain. In this last case, the mentioned relation was also found. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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