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Article

Quantum Chemical Microsolvation by Automated Water Placement

1
Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 80-82, 6020 Innsbruck, Austria
2
Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
*
Author to whom correspondence should be addressed.
Academic Editor: Martin Brehm
Molecules 2021, 26(6), 1793; https://doi.org/10.3390/molecules26061793
Received: 25 February 2021 / Revised: 13 March 2021 / Accepted: 15 March 2021 / Published: 23 March 2021
(This article belongs to the Special Issue Describing Bulk Phase Effects with Ab Initio Methods)
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. View Full-Text
Keywords: microsolvation; implicit-explicit salvation; density functional theory; molecular dynamics; grid inhomogeneous solvation theory; bulk phase microsolvation; implicit-explicit salvation; density functional theory; molecular dynamics; grid inhomogeneous solvation theory; bulk phase
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MDPI and ACS Style

Steiner, M.; Holzknecht, T.; Schauperl, M.; Podewitz, M. Quantum Chemical Microsolvation by Automated Water Placement. Molecules 2021, 26, 1793. https://doi.org/10.3390/molecules26061793

AMA Style

Steiner M, Holzknecht T, Schauperl M, Podewitz M. Quantum Chemical Microsolvation by Automated Water Placement. Molecules. 2021; 26(6):1793. https://doi.org/10.3390/molecules26061793

Chicago/Turabian Style

Steiner, Miguel, Tanja Holzknecht, Michael Schauperl, and Maren Podewitz. 2021. "Quantum Chemical Microsolvation by Automated Water Placement" Molecules 26, no. 6: 1793. https://doi.org/10.3390/molecules26061793

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