In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

Dendrimers are an excellent candidate that exhibits higher proficiency in biomedical
applications such as drug delivery, inhibition and/or targeting gene delivery. The use of …

In this work, we deliver a proof of concept for a fast method that introduces pH effects into
classical coarse-grained (CG) molecular dynamics simulations. Our approach is based upon …

The behavior of small and intermediate generations of poly (amidoamine)(PAMAM)
dendrimers and PAMAM| gold nanocomposites was studied by computational tools and …

Dendrimer–protein conjugates have significant prospects for biological applications. The
complexation changes the biophysical behavior of both proteins and dendrimers. The …

Ferrocene (Fc)-based systems are frequently used as burning rate catalysts in the
decomposition of ammonium perchlorate (AP)-based propellants. However, small Fc …

Rose bengal is an anionic dye considered as a potential photosensitizer for anticancer
photodynamic therapy. The clinical utility of rose bengal is hampered by its short half-life …

The construction of a molecular topology file is a prerequisite for any classical molecular
dynamics simulation. However, the generation of such a file may be very challenging at …

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 …

Cellulose is widely used as a biomaterial because of its good biodegradability and
biocompatibility. In this study, the periodate oxidation method was used to prepare …