Ionic liquids are composed of equal quantities of positive and negative ions. In the bulk, electrical neutrality occurs in these liquids due to Coulombic ordering, in which ion shells of alternating charge form around a central ion. Their structure under confinement is far less well understood. This hinders the widespread application of ionic liquids in technological applications. Here we use s...

A Monte Carlo simulation is proposed to study the mobility reduction due to coulombic defects for hopping transport in a one-dimensional regular lattice. Hops between energetically equivalent sites and within an exponential distribution of energy levels are considered. In absence of coulombic wells, the calculations reproduce the wellknown features of gaussian and highly dispersive transport re...

Bioelectrochemical system (BES) for recalcitrant p-nitrophenol (PNP) removal was investigated in this study. Effective removal of PNP at rates up to 9.14 ± 0.48 mol m(-3)d(-1) was achieved at an energy consumption as low as 0.010 ± 0.002 kWh mol(-1) PNP. PNP removal rate was enhanced with negative cathode potential, increased influent PNP concentration and shortened hydraulic retention time (HR...

A Monte Carlo simulation is proposed to study the mobility reduction due to coulombic defects for hopping transport in a one-dimensional regular lattice. Hops between energetically equivalent sites and within an exponential distribution of energy levels are considered. In absence of coulombic wells, the calculations reproduce the wellknown features of gaussian and highly dispersive transport re...

In this article, we present a statistical analysis of the electrostatic properties of 298 protein-protein complexes and 356 domain-domain structures extracted from the previously developed database of protein complexes (ProtCom, http://www.ces.clemson.edu/compbio/protcom). For each structure in the dataset we calculated the total electrostatic energy of the binding and its two components, Coulo...

The molecular chaperone DnaK prevents intracellular protein misfolding and aggregation by transiently binding with newly synthesized polypeptides and protein folding intermediates. DnaK preferentially binds to peptides with basic residues (Arg/Lys) present on the outside of a hydrophobic core. The electrostatic contribution toward DnaK/peptide binding was determined by measuring the dissociatio...

A reduction of the cost for long-range interaction calculation is essential for large-scale molecular systems that contain a lot of point charges. Cutoff methods are often used to reduce the cost of long-range interaction calculations. Molecular dynamics (MD) simulations can be accelerated by using cutoff methods; however, simple truncation or approximation of long-range interactions often offe...