Five molecular models for trimethylamine N-oxide (TMAO) to be used in conjunction with
compatible models for liquid water are evaluated by comparison of molecular dynamics …

Pressure is a powerful tool used to study basic protein science, modulate protein structure-
function relationships for industrial applications, and gain insight into life in extreme …

Partial molar volume is an important thermodynamic property that gives insights into
molecular size and intermolecular interactions in solution. Theoretical frameworks for …

The compressibility of a protein relates to its stability, flexibility, and hydrophobic
interactions, but the measurement, interpretation, and computation of this important …

Cosolvents, such as urea, affect protein folding and binding, and the solubility of solutes.
The modeling of cosolvents has been facilitated significantly by the rigorous Kirkwood–Buff …

In this study we report on the accurate computation of the biomolecular partial specific
volume (PSV) from explicit-solvent molecular dynamics (MD) simulations. The case of DNA …

The functions of many proteins are associated with interconversions among conformational
substates. However, these substates can be difficult to measure experimentally, and …

Recent advances in fluctuation solution theory (FST) have provided access to information
concerning triplet fluctuations and integrals, in addition to the established pair fluctuations …

How osmolytes enhance the folding, binding, and self-assembly of biological
macromolecules at a microscopic scale has long been a matter of debate. Ambiguities …

Simulations of protein thermodynamics are generally difficult to perform and provide limited
information. It is desirable to increase the degree of detail provided by simulation and …