The homotetrameric Escherichia coli single-stranded DNA-binding (SSB) protein plays a central role in DNA replication, repair, and recombination. In addition to its essential activity of binding to transiently formed single-stranded (ss) DNA, SSB also binds an array of partner proteins and recruits them to their sites of action using its four intrinsically disordered C-terminal tails. Here we s...

Abstract One of the foremost challenges in boron nitride nanotube (BNNT) community is selective separation BNNTs from as-produced mixture various hexagonal BN (hBN) phases. Recently, a polymer with pyridine group, poly(4-vinylpyridine) (P4VP) has proven to be effective for BNNT dispersion. Here, we performed all-atom molecular dynamics simulations elucidate dispersion mechanism by characterizin...

background dermatophytosis is a cutaneous fungal infection with a worldwide occurrence. in dermatophyte infections, the release of keratinocyte cytokines, in the presence of dermatophyte antigens, causes an acute phase response; subsequently, the acute-phase proteins are produced by hepatocytes. mannose–binding lectin (mbl), an acute-phase protein, also acts as a kind of pattern recognition rec...

Improving the performance of composite energetic materials comprised a solid metal fuel and source oxidizer (known as thermites) has long been pursued thermites for pyrolant flares rocket propellants. The thermites, involving aluminum fuel, can be dramatically improved by utilizing nanometer-sized particles (nAl) leading to vastly higher reaction velocities, owing high surface area nAl. Despite...

Solute-induced grain boundary (GB) strengthening is effective in improving the toughness and tensile strength of polycrystalline alloys. In this work, GB segregation behaviors solute elements Al alloys their potential effects on binding have been systematically investigated from first-principles energetics. The low-energy Σ3(111) Σ11(113) are immune to vacancy segregation, while high-energy GBs...

We investigate the catalytic property of the intermetallic compound Pt3Ti by studying the interaction of its (111) surface with hydrogen. Based on density functional theory, we obtain the 2–D PES to estimate the barrier for H2 dissociation, and the binding energy of H atom at diŠerent sites of the substrate. The observed energetics can be explained in terms of the role played by the Ti atoms in...

The interplay of local energetics, local electron occupancies, and local density of states is the key to the understanding of chemical reactivity. We define local measures, within a nonorthogonal tight-binding scheme, which clearly and unambiguously determine these local properties for an aggregate of atoms, such as a solid or a cluster. Using these measures, we identify the electronic level me...

The frustratometer is an energy landscape theory-inspired algorithm that aims at quantifying the location of frustration manifested in protein molecules. Frustration is a useful concept for gaining insight to the proteins biological behavior by analyzing how the energy is distributed in protein structures and how mutations or conformational changes shift the energetics. Sites of high local frus...