One commonly observed binding motif in metalloproteins involves the interaction between a
metal ion and histidine's imidazole side chains. Although previous imidazole-M (II) …

Phosphate derivatives and their interaction with metal cations are involved in many
important biological phenomena, so an accurate characterization of the phosphate-metal …

Modeling the interaction between a metal ion and small molecules can provide pivotal
information to bridge and close the gap between two types of simulations: metal ions in …

Various metal–organic frameworks (MOFs) containing trivalent cations (such as Fe3+, Al3+,
and Cr3+) have been reported and have shown great potential in applications. However, the …

Stenotrophomonas maltophilia is a Gram-negative bacterium, found in several different
environments, such as soil, water and hospital. It can cause multiple infections but also has …

Molecular dynamics (MD) is a powerful computational method used to simulate the motion of
atoms and molecules. MD simulations compute the evolution of a system of interacting …

Metal ion–water–ligand interactions play myriad roles in biochemical, pharmaceutical, and
medical sciences. For example, over 27% of all proteins have more than one metal binding …

Two parametrizations of a classical electrostatic model for the polarizability has been
undertaken. The parametrizations were conducted on a large set of small organic …

This thesis is primarily concerned with the characterisation of domain reorientation and
hinge-bending motions in the conformational landscape of β-phosphoglucomutase (βPGM) …