This article provides a brief overview of the quantum chemical auxiliary density functional
theory program deMon2k. A basic introduction into its key computational features is given …

We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of
the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose …

Phospholipids play multiple and essential roles in cells, as components of biological
membranes. Although phospholipid bilayers provide the supporting matrix and surface for …

Revealing the nature of interaction between graphene oxide (GO) and lipid membrane is a
crucial issue but still remains challenging. Here, we describe our recent effort toward this …

Hesperidin and naringin are predominant flavonoids in citrus fruits and exert various
biological activities. However, mechanism of these activities has not been completely …

A series of organoclays were synthesized by modifying bentonite with lecithin under two pH
reaction solutions, one acid and one basic. The products prepared using various surfactant …

We present the first comparative molecular dynamics investigation for a
dodecylphosphocholine (DPC) micelle performed in condensed phase using the …

The structure and dynamics of phospholipid reverse micelles are studied by molecular
dynamics. We report all-atom unconstrained simulations of 1, 2-dioleoyl-sn …

In the context of nanomedicine, liposils (lipo somes and sil ica) have a strong potential for
drug storage and release schemes: such materials combine the intrinsic properties of …

Thermochemical ester bond cleavage in the phospholipid phosphatidylcholine (PC) was
evaluated at reaction temperatures between ca. 20–60° C using a series of lithium and zinc …