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CGCompiler: Automated Coarse-Grained Molecule Parametrization via Noise-Resistant Mixed-Variable Optimization2023 Journal of Chemical Theory and Computation article Chemistry Advanced Physical and Chemical Molecular Interactions Open access
Kai Steffen Stroh, Paulo C. T. Souza, Luca Monticelli, Herre Jelger Risselada
17citations -
Fine tuning of long-range interactions to describe the binding of adamantane and diamantane derivatives to a Cucurbit[7]uril-based synthetic receptor: Insights from metadynamics simulations2025 The Journal of Chemical Physics article Chemistry Supramolecular Chemistry and Complexes Open access
Amal Vijay, Giacomo Salvadori, Frank Biedermann, Giulia Rossetti, Paolo Carloni, Davide Mandelli
0citations
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