Alkali (Li+, Na+, K+, Rb+, and Cs+) and halide (F−, Cl−, Br−, and I−) ions play an important
role in many biological phenomena, roles that range from stabilization of biomolecular …

The related subject of intermolecular charge transfer in van der Waals complexes (donor-
acceptor complexes excited on the one part (A*-D or AD*) where the electron is transferred …

Hybrid QM/MM methods combine the rigor of quantum mechanical (QM) calculations with
the low computational cost of empirical molecular mechanical (MM) treatment allowing to …

Solid-state nanopores have shown special high potential in a label-free molecular assay,
structure identification, and target-index at the single-molecular level, even though …

The dynamics, hydration, and ion-binding features of two duplexes, the A (r (CG) 12) and the
B (d (CG) 12), in a neutralizing aqueous environment with 0.25 M added KCl have been …

A 5ns all-atom molecular dynamics trajectory of Escherichia coli OmpF porin embedded in
an explicit dimyristoyl-phosphatidylcholine (DMPC) bilayer bathed by a 1M [KCl] aqueous …

A companion article has been published: Computation of methodology-independent single-
ion solvation properties from molecular simulations. III. Correction terms for the solvation free …

Realistic all-atom simulation of biological systems requires accurate modeling of both the
biomolecules and their ionic environment. Recently, ion nucleation phenomena leading to …

Studies on cluster–cluster aggregation phenomena in aqueous solutions of fullerene–
cyclodextrin conjugates, β-cyclodextrin, sodium chloride, sodium guanosine …

Understanding the behavior of ions in solution is of fundamental importance for a wide
variety of chemical problems, including chemical reaction rates and organic reaction …