Highlights•Improvements in all-atom simulations and implicit solvent models now allow IDP
simulations with realistic dimensions to be performed.•Native-centric coarse-grained …

Four types of environmental effects that can affect macromolecular reactions in a living cell
are defined: nonspecific intermolecular interactions, side reactions, partitioning between …

A classical nonpolarizable force field is presented for the simulation of aqueous alkali halide
solutions (MX), where M= Li+, Na+, K+, Rb+, and Cs+ and X= F–, Cl–, Br–, and I–, and their …

Epoxy nano-magnetic composites exhibit remarkable and promising properties by
synergistically combining the properties of epoxy resin and magnetic nanofillers. The current …

Experimental studies on intrinsically disordered and unfolded proteins have shown that in
isolation they typically have low populations of secondary structure and exhibit distance …

Understanding the function of intrinsically disordered proteins is intimately related to our
capacity to correctly sample their conformational dynamics. So far, a gap between …

Developing a sufficiently accurate classical force field representation of molecules is key to
realizing the full potential of molecular simulations as a route to gaining a fundamental …

Bioremediation of toxic metal ions using bacterial strains is a promising tool. Metal binding
motifs in microbial proteins are involved in the regulation and transport of such toxic metals …

Over the last two decades, intrinsically disordered proteins and protein regions (IDRs) have
emerged from a niche corner of biophysics to be recognized as essential drivers of cellular …

In aqueous solutions, trehalose possesses a high propensity to form hydrogen bonds with
water as well as other trehalose molecules. This hydrogen bonding not only affects water …