We conducted over 150 ns of simulation a protegrin-1 octamer pore in lipid bilayer composed palmitoyloleoyl-phosphatidylethanolamine (POPE) and palmitoyloleoyl-phosphatidylglycerol (POPG) lipids mimicking the inner membrane bacterial cell. The simulations improve on model proposed from recent NMR experiments provide coherent understanding molecular mechanism antimicrobial activity. Although tilt somewhat toward peptides, simulated more closely follows barrel-stave than toroidal-pore model....

Abstract In this work, the naturally occurring β‐hairpin antimicrobial peptide protegrin‐1 (PG‐1) is studied by molecular dynamics simulation in all‐atom sodium dodecylsulfate and dodecylphosphocholine micelles. These simulations provide a high‐resolution picture of interactions between simple models bacterial mammalian membranes. Both micelles show significant disruption, as expected for that both active against bacteria toxic to host cells. There is, however, clear differentiation behavior...

Purpose The purpose of this paper is to report on how library and information science (LIS) as a field operationalizes the concept organizational sustainability for managing digital resources, projects infrastructures such libraries repositories over time. It introduces nine dimensional framework in cultural heritage community. Design/methodology/approach Content analysis publications from three LIS databases (2000–2015). Findings Comparing articles dimension shows that most discuss...

Transformative agreement (TA) is an umbrella term used to describe contracts between institutions and publishers intended transform the current, primarily subscription-based, journal publishing model a fully open access (OA) model. The idea originated in 2015 white paper from Max Planck Digital Library (MPDL), which posited that current level of investment ($10 billion worldwide) sufficient fund transformation OA within existing structures: system 60% market controlled by five who maintain...

Abstract Background We applied a combined experimental and computational approach to ascertain how peptides interact with host microbial membrane surrogates, in order validate simulation methodology we hope will enable the development of insights applicable design novel antimicrobial peptides. studied interactions two truncated versions potent, but cytotoxic, octadecapeptide protegrin-1, PC-72 [LCYCRRRFCVC] PC-73 [CYCRRRFCVC]. Results used combination FTIR, fluorescence spectroscopy...

"Transformative agreements" are agreements made between publishers and institutions that were intended to transform the traditional subscription-based scholarly publishing system open access. Some have argued these best option, yet, they increasingly being called into question. Not only does transition remain incomplete, create negative effects on researchers without access an agreement or funding pay article processing charge. This research project sought address question of whether...

In this work the effects of charge C-terminus protegrin-like peptides on activity and toxicity are examined by molecular dynamics simulations. Simulations done in sodium dodecylsulphate dodecylphosphocholine micelles, bacterial mammalian membrane mimics, respectively. Three protegrin mutants it is found that while interact different ways, all insert into SDS micelles equally as deep, agreement with their equal activities determined previous experimental work. There clear differences...

We have carried out molecular dynamics simulations of the naturally occurring protegrin PG-1 peptide and two its mutants, PC-9 PC-13 in presence a dodecyl-phosphocholine (DPC) micelle. The effects mutations that disrupt β-sheet structure case reduce charge at C-terminus are analyzed. It is found surface-bound conformations peptides severely affected by both mutations. exhibits conformation which β-hairpin turn interact strongly with micelle lipid head groups, while N-terminal strand bends...

In this paper, the N-terminus of glycoprotein-41, HIV-1 fusion peptide, was studied by molecular dynamics simulations in an explicit sodium dodecyl sulfate micelle. The simulation provides a detailed picture equilibrium structure and peptide stability as it interacts with location shows at surface micelle hydrophobic residues interacting micelle's core. At equilibrium, adopts alpha-helical from 5-16 type-1 beta-turn 17-20 other exhibiting more flexible conformations. primary interactions are...

We present a qualitative analysis of the results survey faculty and researchers at large Midwestern R1 university around their understanding attitudes toward scholarly metrics. The included opportunities for participants to provide free-text responses regarding use metrics concerns they have about assessment. Participants indicated understand them in variety ways, but administrators’ potentially inappropriate expressed desire be involved decision making evaluation processes. With end goal...

The introduction of Plan S, an initiative for open access launched by a group primarily European national funding agencies and two foundations in late 2018, prompted discussion about how publishers will transition to full access. Many current models involve article processing charge (APC) payments. Here we describe alternative model, Subscribe Open (S2O).