CHARMM‐GUI, http://www. charmm-gui. org, is a web‐based graphical user interface that
prepares complex biomolecular systems for molecular simulations. CHARMM‐GUI creates …

The last five years have witnessed major developments in the understanding of the allosteric
phenomenon, broadly defined as coupling between remote molecular sites. Such advances …

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 …

Crystallography and quantum mechanics have always been tightly connected because
reliable quantum mechanical models are needed to determine crystal structures. Due to this …

Lanmodulin (LanM) is a high-affinity lanthanide (Ln)-binding protein recently identified in
Methylobacterium extorquens, a bacterium that requires Lns for the function of at least two …

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 …

Bacterial infections cause severe medical problems worldwide, resulting in considerable
death and loss of capital. With the ever-increasing rise of antibiotic-resistant bacteria and the …

In standard crystallographic refinement of biomacromolecules, the crystallographic raw data
are supplemented by empirical restraints that ensure that the structure makes chemical …

Lanthanide binding tags (LBTs) have been engineered onto the cell surface of E. coli to
enhance biosorption and recovery of rare earth elements (REEs). The protonation behavior …

The monovalent sodium ion (Na+) is a critical modulator of thrombin. However, the
mechanism of thrombin's activation by Na+ has been widely debated for more than twenty …