Toward the computer-aided design of metal ion sequestering agents

In-Silico Calculations as a Helpful Tool for Designing New Extractants in Liquid-Liquid Extraction

“…[69,70] The hard-soft acid-base classification of Pearson (HSAB) gives a good description of the affinity of a ligand for a metal by taking into account electronic effects but it has been also suggested that steric effects play a critical role in generating HSAB behavior. [71,72] Hay et al [73][74][75] developed an interesting approach for screening appropriate ligands towards a metal by considering that the choice of a donor ligand for complexing the target metal ion is governed by the ligand architecture, that is, cavity size, metal ion topography, and donor group orientation. Ligand design can only be achieved after (i) preorganizing the system (entropy effect) by using molecular modeling techniques such as classical force fields (molecular mechanics or molecular dynamics); [76][77][78][79][80] and (ii) taking into account the complementarity, that is, the degree of structural correspondence between the binding sites offered by a ligand structure and the binding sites required by a metal ion.…”

Development of highly selective compounds for solvent extraction processes: partitioning and transmutation of long-lived radionuclides from spent nuclear fuels

“…However, although signifi cant progress has been made in recent years on the use of computational tools to develop macrocyclic ligands for selective metal binding (Hay et al, 2004(Hay et al, , 2005, radiochemists can hardly rely on computational modelling approaches, such as those adopted by pharmacologists to design effective drugs, to develop potentially interesting ligands to selectively extract minor actinides from PUREX raffi nates, probably because the intrinsic complexity of the chemical systems implemented in their partitioning processes deters chemists from identifying and understanding the physicochemical phenomena underlying solvent extraction, both qualitatively and quantitatively. Whatever the objectives when describing a chemical system (its energy, the behaviour of its molecular orbital electrons, the main source of its chemical reactivity, its mechanics, or the geometry of its studied complexes), this system can be conceptualized and modelled in different referentials.…”

Scaffold Design Using Computational Chemistry

“…This program follows a similar approach to the CAVEAT-based design in that the user defines the choice of functionality to bind the guest and their position relative to the guest. HostDesigner screens a library of potential linker structures to identify those suitable for connecting the receptor functionality in the desired orientation [5,18,[36][37][38][39][40]. This program also evaluates other design characteristics that must be performed in a more manual fashion with CAVEAT.…”