Poly (lactic-co-glycolic acid)(PLGA) is one of the preferred polymeric inactive ingredients for
long-acting parenteral drug products that are constituted of complex formulations. Despite …

In this review we will discuss how computational methods, and in particular classical
molecular dynamics simulations, can be used to calculate solubility of pharmaceutically …

An innovative strategy to address recent challenges in the oral administration of poorly
soluble drugs is the formulation of amorphous solid dispersions (ASDs), where the drug is …

The quasichemical organization of the potential distribution theorem, molecular
quasichemical theory (QCT), enables practical calculations and also provides a conceptual …

Anion hydration is complicated by H-bond between neighboring water molecules in addition
to H-bond donation to the anion. This situation leads to competing structures and …

Here, we study quasi-chemical theory (QCT) for the free energies of divalent alkaline earth
ions (Ba, Sr, Ca, Mg) in water, emphasizing that:(a) interactions between metal ions and …

The role that van der Waals (vdW) attractive forces play in the hydration and association of
atomic hydrophobic solutes such as argon (Ar) in water is reanalyzed using the local …

Extensive all-atom molecular dynamics calculations on the water–squalane interface for
nine different loadings with sorbitan monooleate (SPAN80), at T= 300 K, are analyzed for …

Abstract Flory–Huggins theory (Flory 1942 J. Chem. Phys. 10 51–61; Huggins 1942 J. Am.
Chem. Soc. 64 2716–8) is a mean field theory for modelling the free energy of dense …

An innovative strategy to address recent challenges in the oral administration of poorly
soluble drugs is the formulation of amorphous solid dispersions (ASDs), where the drug is …