Building Global Competitiveness through Information Security Education

This paper highlights the relevance of building competitiveness in innovations and technology to improve the quality of life of the Nigeria, and indeed, the African citizens. Discussing new opportunities that could emerge daily from and the adoption of new ideas, it posits that the quest for overall national prosperity would facilitate sustainable economic growth

Agenda and Outlook: Human Resource Development for ICT in Nigeria

One of the obvious gains of the economic reform programs in Nigeria has been the vast improvement in telecom infrastructure over the past few years. However real development goes beyond infrastructure; people come first. How well is Nigeria developing the manpower and human resources required to apply information and communications technology for development

Bounce-free spherical hydrodynamic implosion

In a bounce-free spherical hydrodynamic implosion, the post-stagnation hot core plasma does not expand against the imploding flow. Such an implosion scheme has the advantage of improving the dwell time of the burning fuel, resulting in a higher fusion burn-up fraction. The existence of bounce-free spherical implosions is demonstrated by explicitly constructing a family of self-similar solutions to the spherically symmetric ideal hydrodynamic equations. When applied to a specific example of plasma liner driven magneto-inertial fusion, the bounce-free solution is found to produce at least a factor of four improvement in dwell time and fusion energy gain.Comment: accepted by Phys. Plasmas (Nov. 7, 2011); for Ref. 11, please see ftp://ftp.lanl.gov/public/kagan/liner_evolution.gi

Epidermiology of Hand Injuries Seen at Two Teaching Hospitals in Sothern Nigeria

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Modelling the binding mode of macrocycles: Docking and conformational sampling

Drug discovery is increasingly tackling challenging protein binding sites regarding molecular recognition and druggability, including shallow and solvent-exposed protein-protein interaction interfaces. Macrocycles are emerging as promising chemotypes to modulate such sites. Despite their chemical complexity, macrocycles comprise important drugs and offer advantages compared to non-cyclic analogs, hence the recent impetus in the medicinal chemistry of macrocycles. Elaboration of macrocycles, or constituent fragments, can strongly benefit from knowledge of their binding mode to a target. When such information from X-ray crystallography is elusive, computational docking can provide working models. However, few studies have explored docking protocols for macrocycles, since conventional docking methods struggle with the conformational complexity of macrocycles, and also potentially with the shallower topology of their binding sites. Indeed, macrocycle binding mode prediction with the mainstream docking software GOLD has hardly been explored. Here, we present an in-depth study of macrocycle docking with GOLD and the ChemPLP scores. First, we summarize the thorough curation of a test set of 41 protein-macrocycle X-ray structures, raising the issue of lattice contacts with such systems. Rigid docking of the known bioactive conformers was successful (three top ranked poses) for 92.7% of the systems, in absence of crystallographic waters. Thus, without conformational search issues, scoring performed well. However, docking success dropped to 29.3% with the GOLD built-in conformational search. Yet, the success rate doubled to 58.5% when GOLD was supplied with extensive conformer ensembles docked rigidly. The reasons for failure, sampling or scoring, were analyzed, exemplified with particular cases. Overall, binding mode prediction of macrocycles remains challenging, but can be much improved with tailored protocols. The analysis of the interplay between conformational sampling and docking will be relevant to the prospective modelling of macrocycles in general