Atomistic investigations of polymer-doxorubicin-CNT compatibility for targeted cancer treatment: A molecular dynamics study

Mechanical Properties of CNT-Reinforced Polymer Nano-composites: A Molecular Dynamics Study

Understanding the mechanism underlying the behavior of polymer-based nanocomposites requires investigation at the molecular level. In the current study, an atomistic simulation based on molecular dynamics was performed to characterize the mechanical properties of polycarbonate (PC) nanocomposites reinforced with single-walled armchair carbon nanotubes (SWCNT). The stiffness matrix and elastic p...

preparation and characterization of inhalable and targeted nanocomposite particles of doxorubicin for treatment of lung cancer

Dynamics of various polymer-graphene interfacial systems through atomistic molecular dynamics simulations.

The current work refers to a simulation study on hybrid polymer-graphene interfacial systems. We explore the effect of graphene on the mobility of polymers, by studying three well known and widely used polymers, polyethylene (PE), polystyrene (PS) and poly(methyl-methacrylate) (PMMA). Qualitative and quantitative differences in the dynamical properties of the polymer chains in particular at the...

Ranking of Molecular Biomarker Interaction with Targeted DNA Nucleobases via Full Atomistic Molecular Dynamics

DNA-based sensors can detect disease biomarkers, including acetone and ethanol for diabetes and H2S for cardiovascular diseases. Before experimenting on thousands of potential DNA segments, we conduct full atomistic steered molecular dynamics (SMD) simulations to screen the interactions between different DNA sequences with targeted molecules to rank the nucleobase sensing performance. We study ...

Doxorubicin Loaded DNA Aptamer Linked Myristilated Chitosan Nanogel for Targeted Drug Delivery to Prostate Cancer

Recently, specific attention has been paid to aptamers, short DNA or RNA, as a tool for cancer diagnosis and therapy. In the present study MCS nanogels were prepared by Myristate: chitosan at 1:9 ratio and were characterized by several techniques. A selected ssDNA aptamer(Apt) capable of detecting LNCaP cells was linked to Myristilated chitosan nanogels (Apt-MCS) by glutaraldehyde and loaded wi...