Molecular dynamics based descriptors for predicting supramolecular gelation
Ruben Van Lommel, Jianyu Zhao, Wim M. De Borggraeve, Frank De Proft, Mercedes Alonso
Abstract
Four molecular dynamics-based descriptors were derived able to classify gelator–solvent combinations as a gel, precipitate or clear solution.
Topics & Concepts
Supramolecular chemistryMolecular dynamicsDynamics (music)SolventMolecular recognitionChemistryMolecular descriptorComputational chemistryBiological systemMaterials scienceNanotechnologyChemical physicsMoleculeOrganic chemistryStereochemistryQuantitative structure–activity relationshipPhysicsBiologyAcousticsSupramolecular Self-Assembly in MaterialsChemical Synthesis and AnalysisMetal-Organic Frameworks: Synthesis and Applications