This issue of JCP highlights both developments in and applications of classical molecular
simulation in 67 articles. A recent issue of JCP focused on electronic structure software …

Four decades of molecular theory and computation have helped form the modern
understanding of the physical chemistry of organic semiconductors. Whereas these efforts …

Relevant events during protein function such as ligand binding/release and interaction with
substrates or with light are often accompanied by out-of-equilibrium structural dynamics …

Excited state evolution of the rhodium (III) complex [Rh (III)(phen) 2 (NH3) 2] 2+(phen= 1, 10-
phenanthroline) has been investigated theoretically to gain a better understanding of light …

The protein folding process often proceeds through partially folded transient states.
Therefore, a structural understanding of these disordered states is crucial for develo** …

Structural studies using x-ray scattering methods for investigating molecules in solution are
shifting focus toward describing the role and effects of the surrounding solvent. However …

The i-motif is a pH-responsive cytosine-rich oligonucleotide sequence that forms, under
acidic conditions, a quadruplex structure. This tunable structural switching has made the i …

Water molecules are orderly when stacked on a material surface in a liquid or under ambient
conditions. Such a hydration layer plays a crucial role in various chemical and biological …

Appreciating that the role of the solute–solvent and other outer-sphere interactions is
essential for understanding chemistry and chemical dynamics in solution, experimental …

Solution scattering techniques, such as small-and wide-angle X-ray scattering (SWAXS),
provide valuable insights into the structure and dynamics of biological macromolecules in …