Quantification of noncovalent interactions – promises and problems

Abstract

Quantification of noncovalent interactions is the key for the understanding of binding mechanisms, of biological systems, for the design of drugs, their delivery and for the design of receptors for separations, sensors, actuators, or smart materials.

Halogen bond in separation science: A critical analysis across experimental and theoretical results

“…Electrostatic potential SF decomposition of V S,max at the X-centred -holes in compounds 39s-u. (5) 90.9 9.1 -0.010 0.006 -0.102 -0.096 0.131 0.0387 a Computation of electrostatic potential surfaces were performed and graphically generated using the Spartan'10 Version 1.1.0 (Wavefunction Inc., Irvine, CA) program and employing the density functional theory (DFT) method with the B3LYP functional and the 6-311G* basis set. Search for the exact location of V S,max was made through the Multiwfn code [29] and through its module enabling quantitative analyses of molecular surfaces [30].…”

“…When molecules are at work to carry out a specific function in molecular and supramolecular systems, they relate to each other by means of noncovalent interactions [4,5], which represent the essential elements of the code by which molecules are able to transfer the information contained in their structure [6]. These molecular relationships underlie mechanisms in several fields [7], and also makenoncovalent interactions a modern tool for design, preparation and function of advanced processes and materials in separation science [8].…”

Propagation of uncertainty in physicochemical data to force field predictions

“…While a great deal of computational effort is typically used to produce well-converged free energy calculations with low error bars [5], the larger error sources discussed here are usually neglected. Finally, we note that the largest uncertainties are found for aromatic compounds, which is cumbersome since these are important in drug design and there is a lack of free energy data for such compounds [70].…”

Noncovalent interactions in high-performance liquid chromatography enantioseparations on polysaccharide-based chiral selectors

“…In the last decades, huge progresses have been made in the understanding [6] and measurement of molecular interactions [7]. Significantly, advancements in crystal engineering, analytical methods and computational chemistry have allowed for a deeper profiling of noncovalent interaction nature and functions [3,8,9].…”