The success of recombinant virus-like particles (VLPs) for human papillomavirus and hepatitis B demonstrates the potential of VLPs as safe and efficacious vaccines. With new modular designs emerging, the effects of antigen module insertion on the self-assembly and structural integrity of VLPs should be clarified so as to better enabling improved design. Previous work has revealed insights into ...

Recently we reported the profound effects of second-sphere crown ether binding upon the redox energetics and intervalence spectroscopy of selected mixed-valence (Crowd metal complex associatino is driven primarily by ether oxygen/ ammine hydrogen interactions, where the H-bond-donating capability of NH3 is greatly enhanced by coordination to a transition-metal cation.) For delocalized species s...

Theoretical methods, such as molecular mechanics and dynamics, are very useful in understanding differences interactions at the single molecule level. In life sciences, small conformational changes, including substituent modifications, often have a significant impact on function vivo. Changes binding between nucleic acid molecules proteins prime example. this study, we propose strategy to predi...

Recent interest in the application of density functional theory prompted us to test various functionals for the van der Waals interactions in the rare-gas dimers, the alkaline-earth metal dimers, zinc dimer, and zinc-rare-gas dimers. In the present study, we report such tests for 18 DFT functionals, including both some very recent functionals and some well-established older ones. We draw the fo...

In this communication we study the equilibrium shapes and energetics of Cu clusters of various sizes upto 20 atoms using the Full-Potential Tight Binding Muffin-tin Orbitals Molecular Dynamics. We compare our results with earlier works by physicists and chemists using different methodologies.