Tripartite efflux pumps and the related type 1 secretion systems (T1SSs) in Gram-negative
organisms are diverse in function, energization, and structural organization. They form …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

MCPB. py, a python based metal center parameter builder, has been developed to build
force fields for the simulation of metal complexes employing the bonded model approach. It …

Monovalent ions play fundamental roles in many biological processes in organisms.
Modeling these ions in molecular simulations continues to be a challenging problem. The 12 …

Highly charged metal ions act as catalytic centers and structural elements in a broad range
of chemical complexes. The nonbonded model for metal ions is extensively used in …

Copper (Cu) is an essential trace element for all living organisms and used as cofactor in
key enzymes of important biological processes, such as aerobic respiration or superoxide …

Commonly seen in rare-earth chemistry and materials science, highly charged metal ions
play key roles in many chemical processes. Computer simulations have become an …

Recent years have seen major advances in the structural understanding of the different
components of tripartite efflux assemblies, which encompass the multidrug efflux (MDR) …

Biological systems use copper as a redox center in many metalloproteins, where the role of
the metal is to cycle between its+ 1 and+ 2 oxidation states. This chemistry requires the …

Toxic metals are known to inhibit DNA repair but the underlying mechanisms of inhibition
are still not fully understood. DNA repair enzymes such as human uracil-DNA glycosylase …