In the next phase of the study, cell proliferation and adhesion using bone marrow cells on electrospun scaffolds composed of PCL and PVA nanofibers were investigated to gain an understanding of the connection between the protein adhesion characteristics obtained from the simulations and cell adhesion and proliferation from an experimental assay. Subsequently, the adhesive characteristics of these polymer–protein systems were quantified by calculating the work of adhesion and peeling force through MD simulations. Four protein fragments are also considered including two extracellular matrix (ECM) proteins: collagen type-I, and fibronectin, along with two subdomains of human serum albumin (HSA).
To this aim, two synthetic polymeric biomaterials, namely polycaprolactone (PCL) and polyvinyl alcohol (PVA), extensively used in tissue engineering are included. Herein, we use molecular dynamics (MD) modeling, as the computational framework, to study the adhesive characteristics of different biomaterial–protein systems. This propels research studies toward utilizing computational approaches to gain an understanding of the interactions between different proteins and biomaterial surfaces. A study on the adhesive characteristics of biomaterial–protein systems has encountered serious hurdles as experimental methods cannot properly capture the initial stages of protein adhesion, taking place within nano/picoseconds. Protein adhesion is a prevalent, however, intricate phenomenon that occurs immediately after exposure of a biomaterial to the biological system.
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