ArticleMolecules (Basel, Switzerland)2021
Quantum Chemical Microsolvation by Automated Water Placement.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Enhancing Molecular High-Pressure Simulations by Implicit Solvation.The journal of physical chemistry. A · 2026Article
- Systematic Evaluation of a Cluster-Continuum-Model Workflow to Compute the Free Energies of Solvation of Ions in Different Solvents.The journal of physical chemistry. A · 2026Article
- Uncertainty Quantification forChemical reviews · 2026Review
- A diverse and chemically relevant solvation model benchmark set with flexible molecules and conformer ensembles.Chemical science · 2025Article
- Coupling causality and interpretable machine learning to reveal the reaction coordinate of C-N coupling with a supramolecular Cu-calix[8]arene catalyst.Digital discovery · 2025Article
- Revisiting the "Cluster-In-Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test Case.Journal of computational chemistry · 2025Article
- Automated Microsolvation for Minimum Energy Path Construction in Solution.Journal of chemical theory and computation · 2025Article
- A human-machine interface for automatic exploration of chemical reaction networks.Nature communications · 2024Article
- Exploring borderline SRSC advances · 2024Article
- PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent.Journal of chemical information and modeling · 2023Article
- Best-Practice DFT Protocols for Basic Molecular Computational Chemistry.Angewandte Chemie (International ed. in English) · 2022Review
- Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.Topics in catalysis · 2022Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
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, (+)-
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