Unraveling Atomic Contributions to the London Dispersion Energy: Insights into Molecular Recognition and Reactivity
Lorenzo Baldinelli, Filippo De Angelis, Giovanni Bistoni
Abstract
We present a general framework that enables quantification with atomic resolution of the overall London dispersion energy, which can be readily integrated with currently available energy decomposition schemes. This approach can be used to determine the contribution of individual atoms and functional groups to molecular recognition, conformational preferences, molecular stability, and reactivity. Its efficacy across diverse realms of molecular chemistry and biology is demonstrated with application to molecular balances in solution, asymmetric organocatalytic transformations, and a subcomplex of the F1FO ATP synthase.
Topics & Concepts
Reactivity (psychology)Molecular recognitionMolecular dynamicsDecompositionComputational chemistryChemistryChemical physicsNanotechnologyComputer scienceMaterials scienceMoleculeOrganic chemistryMedicinePathologyAlternative medicineATP Synthase and ATPases ResearchMass Spectrometry Techniques and ApplicationsMachine Learning in Materials Science