Computation of drug solvation free energy in supercritical CO2: Alternatives to all-atom computer simulations
| Autor: | Andrei L. Kolesnikov, M. A. Krest’yaninov, N. N. Kalikin, Yu. A. Budkov, D. V. Ivlev, Michael G. Kiselev |
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| Rok vydání: | 2021 |
| Předmět: |
010405 organic chemistry
Chemistry General Chemical Engineering Computation Intermolecular force Solvation General Physics and Astronomy 02 engineering and technology 01 natural sciences Supercritical fluid 0104 chemical sciences symbols.namesake Molecular dynamics 020401 chemical engineering Phase (matter) symbols Density functional theory Statistical physics 0204 chemical engineering Physical and Theoretical Chemistry van der Waals force |
| Zdroj: | Fluid Phase Equilibria. :113096 |
| ISSN: | 0378-3812 |
| DOI: | 10.1016/j.fluid.2021.113096 |
| Popis: | Despite the modern level of development of computational chemistry methods and technological progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two computational schemes that can potentially solve this problem. We consider systems of poorly soluble drug compounds in supercritical carbon dioxide. Considering that the biggest contribution among all intermolecular interactions is made by van der Waals interactions, we model solute and solvent particles as coarse-grained ones interacting via the effective Lennard-Jones potential. The first proposed approach is based on the classical density functional theory and the second one relies on molecular dynamics simulation of the Lennard-Jones fluid. Sacrificing the precision of the molecular structure description while capturing the phase behavior of the fluid with sufficient accuracy, we propose computationally advantageous paths to obtaining the solvation free energy values with the accuracy satisfactory for engineering applications. The agreement reached between the results of such coarse-graining models and the experimental data indicates that the use of the all-atom molecular dynamic simulations for the studied systems seems to be excessive. |
| Databáze: | OpenAIRE |
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