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The ongoing life-threatening pandemic of coronavirus disease 2019 (COVID-19) has extensively affected the world. During this global health crisis, it is fundamentally crucial to find strategies to combat SARS-CoV-2. Despite several efforts in this direction and continuing clinical trials, no vaccine has been approved for it yet. To find a preventive measure, we have computationally designed a multi-epitopic subunit vaccine using immuno-informatic approaches. The structural proteins of SARS-CoV-2 involved in its survival and pathogenicity were used to predict antigenic epitopes. The antigenic epitopes were capable of eliciting a strong humoral as well as cell-mediated immune response, our predictions suggest. The final vaccine was constructed by joining the all epitopes with specific linkers and to enhance their stability and immunogenicity. The physicochemical property of the vaccine was assessed. The vaccine 3D structure prediction and validation were done and docked with the human TLR-3 receptor. Furthermore, molecular dynamics simulations of the vaccine-TLR-3 receptor complex are employed to assess its dynamic motions and binding stability in-silico. Based on this study, we strongly suggest synthesizing this vaccine, which further can be tested in-vitro and in-vivo to check its potency in a cure for COVID-19. [ABSTRACT FROM AUTHOR]

Simulation of molecular dynamics (MD) allows mimicking the systematic variation of mechanical properties beyond the capacity of experimental methods. In this review, the status of the molecular modelling, simulation and mechanical and thermal characterisation of graphene and the properties of bulk nanocomposites using MD are extensively examined. The molecular models of graphene (pristine and functionalised), and the most common epoxy matrix with preeminent MD energy minimisation tools are thoroughly examined. The presence of MD's simulation setup and the computational procedure for different styles of mixing the polymer matrix with graphene as nanofiller are exhaustively reviewed. In particular, in the analysis of several papers on graphene and their composites, it has been noticed that mechanical, thermal and interfacial properties are ubiquitous to most of the engineering applications. In this review, advances in the molecular modelling and simulation of graphene and their composites has been discussed in detail keeping graphene structures, aspect ratio, weight fraction and density effect as major factors. Finally, the research gaps and future scope are discussed, which indeed helps the researchers in scaling up their researches in graphene and their composites, which may further lead to their experimental findings. [ABSTRACT FROM AUTHOR]

Molecular Dynamics (MD) simulations were carried out to investigate the effect of functionalization of graphene on glass transition temperature (Tg) of epoxy composites were built using LY556 epoxy resin cross-linked with DETDA. Three different formats of graphene including pristine, with amine (−NH2) groups and carboxyl (−COOH) groups respectively involved in the investigation. The simulation results indicated that Tgof the graphene epoxy composites are higher than that of pure epoxy. Furthermore, Tgof composites randomly embedded with functionalized graphene were lower than that with pristine graphene, and Tgof the composites embedded with COOH-graphene was much lower than that with NH2-graphene. The simulation results of Tgwere in good agreement with experimental results indicating that this computational method can be used to predict effectively the Tgof graphene epoxy composites. [ABSTRACT FROM AUTHOR]