Accurate Determination of Cavitand Binding Free Energies via Unrestrained Advanced Sampling.

Calculation of binding free energies, which characterize the stability and specificity of molecular interactions (e.g., drug formulations), has been established as an important application of modern computational chemistry.

Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective.

The lipid matrix of the stratum corneum (SC) layer of skin is essential for human survival; it acts as a barrier to prevent rapid dehydration while keeping potentially hazardous material outside the body. While the composition of the SC lipid matrix is known, the molecular-level details of its organization are difficult to infer experimentally, hindering the discovery of structure-property relationships. To this end, molecular dynamics simulations, which give molecular-level resolution, have begun to play an increasingly important role in understanding these relationships.