The Martini model, a coarse‐grained force field for molecular dynamics simulations, has
been around for nearly two decades. Originally developed for lipid‐based systems by the …

Surfactants are a diverse group of compounds that share the capacity to adsorb at the
boundary between distinct phases of matter. They are used as pharmaceutical excipients …

Polysorbate 80 (PS80) is widely used in pharmaceutical formulations, and its commercial
grades exhibit certain levels of structural heterogeneity. The objective of this study was to …

A novel isoxazolidine derivative (ISoXD) dye was successfully synthesized and
comprehensively characterized. In this study, we conducted a thorough examination of its …

Permeability enhancer-based formulations offer a promising approach to enhance the oral
bioavailability of peptides. We used all-atom molecular dynamics simulations to investigate …

Lipid-based formulation (LBF) is an effective approach for delivering hydrophobic drugs into
the systemic circulation by oral administration. However, much of the physical detail …

Obesity is a medical problem that increases the risk of various diseases. Besides, obese
people sometimes feel discrimination which results in social isolation and severe …

Oral peptide therapeutics are increasingly favored in the pharmaceutical industry for their
ease of use and better patient adherence. However, they face challenges with poor oral …

In this work, simulations of intestinal peristalsis are performed to investigate the intraluminal
transport of macromolecules (MMs) and permeation enhancers (PEs). Properties of insulin …

This chapter aims to explore the use of molecular dynamics (MD) simulations to investigate
the solubilization of drugs by various surfactants and excipients. Examples from the literature …