Molecular dynamics simulations have evolved into a mature technique that can be used
effectively to understand macromolecular structure-to-function relationships. Present …

The growing interest for comparing protein internal dynamics owes much to the realisation
that protein function can be accompanied or assisted by structural fluctuations and …

Normal mode analysis (NMA) in internal (dihedral) coordinates naturally reproduces the
collective functional motions of biological macromolecules. iMODS facilitates the exploration …

Large-scale conformational changes are essential to link protein structures with their
function at the cell and organism scale, but have been elusive both experimentally and …

Motivation: Dynamic simulations of systems with biologically relevant sizes and time scales
are critical for understanding macromolecular functioning. Coarse-grained representations …

Highlights•Coarse-grained models are reduced representations of all-atom models that aim
to retain the essential molecular aspects for the system of interest.•Coarse-grained …

Abstract The Na+/H+ exchanger SLC9B2, also known as NHA2, correlates with the long-
sought-after Na+/Li+ exchanger linked to the pathogenesis of diabetes mellitus and …

Chlorine atoms (Cl) are highly reactive toward hydrocarbons in the Earth's troposphere,
including the greenhouse gas methane (CH4). However, the regional and global CH4 sink …

Drug discovery is the process used to discover new candidate medications. In the past, most
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …

Abstract Na+/H+ exchangers (NHEs) are ancient membrane‐bound nanomachines that
work to regulate intracellular pH, sodium levels and cell volume. NHE activities contribute to …