2011/01/01 by Jörg Grunenberg · 24 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · #Ab initio #Analytical Chemistry and Chromatography #Chemical physics #Chemistry #Computational chemistry #Gene #Hydrogen bond #In silico #Intermolecular force #Lipid Membrane Structure and Behavior #Molecular Sensors and Ion Detection #Molecular dynamics #Molecular recognition #Molecule #Organic chemistry #Selectivity
paper · doi:10.1039/c1cp20097f
published in Physical Chemistry Chemical Physics 13(21), 10136 (Royal Society of Chemistry)
openalex publication_date 2011/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/04/04
The anomer selectivity of artificial carbohydrate receptors was studied using in silico methods in order to shed light on the thermodynamic driving forces at work during molecular recognition in general. The contributions of relevant intermolecular hydrogen bonds were investigated by means of generalized compliance constants in order to dissect important from less important non-covalent interactions. Even at this moderately low rung on the ladder of complexity essential aspects of molecular recognition are not explainable in terms of additive intermolecular interactions. Though molecular recognition seems to be a complex and emergent property, a rationale for the diastereoselectivity of carbohydrate receptors was obtained by a combination of experimental data, free energy simulations and ab initio calculations.