Journal
MOLECULES
Volume 26, Issue 6, Pages -Publisher
MDPI
DOI: 10.3390/molecules26061793
Keywords
microsolvation; implicit-explicit salvation; density functional theory; molecular dynamics; grid inhomogeneous solvation theory; bulk phase
Funding
- Austrian Science Fund (FWF) [M-2005, P 33528]
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A quantitative approach to quantum chemical microsolvation was developed, involving automatic placement of individual solvent molecules based on free energy solvation thermodynamics. This method was successfully applied to several small molecules with results in excellent agreement with experimental data.
We developed a quantitative approach to quantum chemical microsolvation. Key in our methodology is the automatic placement of individual solvent molecules based on the free energy solvation thermodynamics derived from molecular dynamics (MD) simulations and grid inhomogeneous solvation theory (GIST). This protocol enabled us to rigorously define the number, position, and orientation of individual solvent molecules and to determine their interaction with the solute based on physical quantities. The generated solute-solvent clusters served as an input for subsequent quantum chemical investigations. We showcased the applicability, scope, and limitations of this computational approach for a number of small molecules, including urea, 2-aminobenzothiazole, (+)-syn-benzotriborneol, benzoic acid, and helicene. Our results show excellent agreement with the available ab initio molecular dynamics data and experimental results.
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