Correction to Reparameterization of Solute—Solute Interactions for Amino Acid–Sugar Systems Using Isopiestic Osmotic Pressure Molecular Dynamics Simulations

Molecular dynamics simulations for plasma-surface interactions

Molecular Dynamics Simulations on Polymeric Nanocomposite Membranes Designed to Deliver Pipobromane Anticancer Drug

Three chitosan (CS), polyethylene glycol (PEG) and polylactic acid (PLA) nanocomposite systems containing SiO2 nanoparticles and water molecules were designed by molecular dynamics (MD) simulations to deliver pipobromane (PIP) anticancer drug in order to discover the most appropriate drug delivery system (DDS) in aqueous medium which was analogous to the human body. The density for the CS matri...

Osmotic pressure characterization of glycosaminoglycans using full-atomistic molecular models

The osmotic pressure of chondroitin sulfate glycosaminoglycans (CS-GAGs) in a simulated physiological environment of articular cartilage is thoroughly examined in silico using full atomistic models. The effects of chemical and physical properties were investigated to elucidate the molecular origins of cartilage biomechanical behavior providing singleatomistic resolution analyses which would not...

Osmotic pressure contribution of albumin to colloidal interactions.

Two surfaces that come in close contact in a solution with macromolecules present experience an attractive force caused by the osmotic pressure. We present a measurement of this effect by using a micrometer-sized sphere bound to a flat plate through a single molecular attachment in an albumin-containing solution. We obtain the osmotic part of the interaction potential with a resolution of <1 nm...

Molecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model

 We performed molecular dynamics simulations using the coarse-grained model to study the freezing behavior of pure water and 14% water-salt mixture in a wide range of temperatures for a very long time around 50 nanoseconds. For the salty water, an interface in nanoscale was used. For both systems, the f...