First-principles based force-field for the interaction of proteins with Au(100)(5 x 1): an extension of GolP-CHARMM

Noncovalent recognition between peptides and inorganic materials is an established phenomenon. Key to exploiting these interactions in a wide range of materials self-assembly applications would be to harness the facet-selective control of peptide binding onto these materials. Fundamental understanding of what drives facet-selectivity in peptide binding is developing, but as yet is not sufficient to enable design of predictable facet-specific sequences. Computational simulation of the aqueous peptide-gold interface, commonly used to understand the mechanisms driving adsorption at an atomic level, has thus far neglected the role that surface reconstruction might play in facet specificity. Here the polarizable GolP-CHARMM suite of force fields is extended to include the reconstructed Au(100) surface. The force field, compatible with the bio-organic force field CHARMM, is parametrized using first-principles data. Our extended force field is tailored to reproduce the heterogeneity of weak chemisorbing N and S species to specific locations in the Au(100)(5 × 1) surface identified from the first-principles calculations. We apply our new model to predict and compare the three-dimensional structure of liquid water at Au(111), Au(100)(1 × 1), and Au(100)(5 × 1) interfaces. Using molecular dynamics simulations, we predict an increased likelihood for water-mediated peptide adsorption at the aqueous-Au(100)(1 × 1) interface compared with the Au(100)(5 × 1) interface. Therefore, our findings suggest that peptide binding can discriminate between the native and reconstructed Au(100) interfaces and that the role of reconstruction on binding at the Au(100) interface should not be neglected. © 2013 American Chemical Society.

Embodying principles - properties - potential in dance

Thi article explores outcomes of practice-led research. Discusses application of somatic movement, dance education and Body-Mind Centering® practice principles for physical preparation of dancers, contact improvisation, choreographic research and dance pedagogy.

Infusing instructional design principles into an active student-centred social learning framework

Social and participatory media offer a plethora of ways for students to communicate, collaborate, and learn in schools. Using a social learning approach, Casey (2013a) investigated ways that social media could be integrated into Australian public high school classrooms to enhance student learning. In the process, she developed a social learning framework as discussed in Casey (2013b). Similarly, Davidson-Shivers and Hulon (2013; Hulon & Daidson-Shivers, 2013) suggest ways to employ ID principles to prepare college instructors and pre-service teachers to integrate technology into classrooms. Prior to that, Davidson-Shivers with Rasmussen (2006) developed an instructional design (ID) model for creating effective Web-based learning environments. Through collaboration, Casey and Davidson-Shivers consider a wide range of social learning and instructional design principles and approaches to help develop frameworks for new media integration that can work within varying levels of education.

Expropriation of "old order" mineral rights in South Africa: the Constitutional Court has its say (twice)

The Mineral and Petroleum Resources Development Act 28 of 2002 (ZA) (MPRDA) makes provision for the conversion of so-called “old order” rights to prospecting and mining rights. The consequences of the failure of holders of old order rights to apply for (a) Conversion or (b) new rights under different circumstances were decided by the South African Constitutional Court in two decisions during 2013. These cases are discussed against the background of the nature, content and termination of old order rights. It is also discussed whether such rights were expropriated by the MPRDA and, if so, whether compensation is payable by the state.

Cloud computing : principles and paradigms

The primary purpose of this book is to capture the state-of-the-art in Cloud Computing technologies and applications. The book will also aim to identify potential research directions and technologies that will facilitate creation a global market-place of cloud computing services supporting scientific, industrial, business, and consumer applications. We expect the book to serve as a reference for larger audience such as systems architects, practitioners, developers, new researchers and graduate level students. This area of research is relatively recent, and as such has no existing reference book that addresses it. This book will be a timely contribution to a field that is gaining considerable research interest, momentum, and is expected to be of increasing interest to commercial developers. The book is targeted for professional computer science developers and graduate students especially at Masters level. As Cloud Computing is recognized as one of the top five emerging technologies that will have a major impact on the quality of science and society over the next 20 years, its knowledge will help position our readers at the forefront of the field. © 2011 John Wiley & Sons, Inc.