ArticleAngewandte Chemie (International ed. in English)2023
Automated and Efficient Generation of General Molecular Aggregate Structures.
Article in Angewandte Chemie (International ed. in English), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 papers.
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Who cites it
22 citing papers in PubMed.
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- Towards the design of artificial sensing materials via quantum-informed explainable AI.Journal of cheminformatics · 2026Article
- Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations.Journal of chemical theory and computation · 2026Article
- Monosaccharide-Derived Enantioselectivity in SWCNT Chemoresistive VOC Sensing.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- How Important Are Dimers for Interpreting the Chiroptical Properties of Carboxylic Acids? A Case Study with [5]-Ladderanoic Acid.The journal of physical chemistry. A · 2025Article
- Highly Sensitive and Selective Zinc-Based Metal-Organic Framework Derivatives Gas Sensors for Trace HACS sensors · 2025Article
- Visualizing the chronicle of multiple cell fates using a near-IR dual-RNA/DNA-targeting probe.Science advances · 2025Article
- Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach.Journal of applied crystallography · 2025Article
- Quantum Chemistry Based Simulation of Enantioseparation on Cyclodextrin- and Polysaccharide-Based Chiral Stationary Phases.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Unraveling the conglomeratic nature of methanol clusters adsorbed on graphene surfaces. Insights from molecular dynamics simulations.RSC advances · 2025Article
- Synergy-Promoted Specific Alkyltriphenylphosphonium Binding to CB[8].The Journal of organic chemistry · 2025Article
- MORE-Q, a dataset for molecular olfactorial receptor engineering by quantum mechanics.Scientific data · 2025Article
- Quantum Mechanics Characterization of Non-Covalent Interaction in Nucleotide Fragments.Molecules (Basel, Switzerland) · 2024Article
- A comparative study of ammonia solubility in imidazolium-based ionic liquids with different structural compositions.Heliyon · 2024Article
- Revisiting HomochiralCrystal growth & design · 2023Article
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2 authors.
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Abstract
Modeling intermolecular interactions of complex non-covalent structures is important in many areas of chemistry. To facilitate the generation of reasonable dimer, oligomer, and general aggregate geometries, we introduce an automated computational interaction site screening (aISS) workflow. This easy-to-use tool combines a genetic algorithm employing the intermolecular force-field xTB-IFF for initial search steps with the general force-field GFN-FF and the semi-empirical GFN2-xTB method for geometry optimizations. Compared with the alternative CREST program, aISS yields similar results but with computer time savings of 1-3 orders of magnitude. This allows for the treatment of systems with thousands of atoms composed of elements up to radon, e.g., metal-organic complexes, or even polyhedra and zeolite cut-outs which were not accessible before. Moreover, aISS can identify reactive sites and provides options like site-directed (user-guided) screening.
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