Multiscale computational analysis of degradable polymers

Zunino, Paolo; Vesentini, Simone; Porpora, Azzurra; Soares, João S.; Gautieri, Alfonso; Redaelli, Alberto

doi:10.1007/978-88-470-1935-5_11

Cited by 2 publications

(1 citation statement)

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“…Subsequently, a number of MD simulations as indicated in Table 3 are performed on the bulk models to help to redistribution of the polymer chains within the system. The protocol for relaxation of bulk models is based on the methodology explained in [36,37] for obtaining equilibrium state of a similar bulk polymer cell. Initial and final structures of a sample polymer model is depicted in Fig 3.…”

Section: Methodsmentioning

confidence: 99%

Utilization of Molecular Dynamics Simulation Coupled with Experimental Assays to Optimize Biocompatibility of an Electrospun PCL/PVA Scaffold

2017

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The main focus of this study is to address the possibility of using molecular dynamics (MD) simulation, as a computational framework, coupled with experimental assays, to optimize composite structures of a particular electrospun scaffold. To this aim, first, MD simulations were performed to obtain an initial theoretical insight into the capability of heterogeneous surfaces for protein adsorption. The surfaces were composed of six different blends of PVA (polyvinyl alcohol) and PCL (polycaprolactone) with completely unlike hydrophobicity. Next, MTT assay was performed on the electrospun scaffolds made from the same percentages of polymers as in MD models to gain an understanding of the correlation between protein adsorption on the composite surfaces and their capability for cell proliferation. To perform simulations, two ECM (extracellular matrix) protein fragments, namely, collagen type I and fibronectin, two essential proteins for initial cell attachment and eventual cell proliferation, were considered. To evaluate the strength of protein adsorption, adhesion energy and final conformations of proteins were studied. For MTT analysis, different blends of PCL/PVA electrospun scaffolds were prepared, on which endothelial cells were cultured for one week. Theoretical results indicated that the samples with more than 50% of PCL significantly represented stronger protein adsorption. In agreement with simulation results, experimental analysis also demonstrated that the more hydrophobic the surface became, the better initial cell attachment and cell proliferation could be achieved, which was particularly better observed in samples with more than 70% of PCL.

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Section: Methodsmentioning

confidence: 99%