The cellular interior is composed of a variety of microenvironments defined by distinct local
compositions and composition-dependent intermolecular interactions. We review the …

Proteins encounter frequent molecular interactions in biological environments. Computer
simulations have become an increasingly important tool in providing mechanistic insights …

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 …

Molecular dynamics (MD) is an extremely powerful, highly effective, and widely used
approach to understanding the nature of chemical processes in atomic details for proteins …

In this study, we conduct a full thermodynamic analysis of polyethylene oxide/polyethylene
oligomeric blends, building on the methodology introduced by Petris et al.[J. Phys. Chem. B …

Using a combination of molecular dynamics simulation, dialysis experiments, and electronic
circular dichroism measurements, we studied the solvation thermodynamics of proteins in …

During protein evolution, some amino acid substitutions modulate protein function
(“tuneability”). In most proteins, the tuneable range is wide and can be sampled by a set of …

In this work, we identify the explicit macroscopic-to-microscopic rigorous links between
existing thermodynamic preferential interaction parameters Γ Q α Q β (χ i) and …

Global iodine emissions have been increasing rapidly in recent decades, further influencing
the Earth's climate and human health. However, our incomplete understanding of the iodine …

The statistical mechanics-based 3-dimensional reference interaction site model with the
Kovalenko-Hirata closure (3D-RISM-KH) molecular solvation theory has proven to be an …