1,721,604 research outputs found
United-Atom Discrete Molecular Dynamics of Proteins Using Physics-Based Potentials
No full textWe present a method for the efficient simulation of the equilibrium dynamics of proteins based on the well established discrete molecular dynamics algorithm, which avoids integration of Newton equations of motion at short time steps, allowing then the derivation of very large trajectories for proteins with a reduced computational cost. In the presented implementation we used an all heavy-atoms description of proteins, with simple potentials describing the conformational region around the experimental structure based on local physical interactions (covalent structure, hydrogen bonds, hydrophobic contacts, solvation, steric hindrance, and bulk dispersion interactions). The method shows a good ability to describe the flexibility of 33 diverse proteins in water as determined by atomistic molecular dynamics simulation and can be useful for massive simulation of proteins in crowded environments or for refinement of protein structure in large complexes
Two sides of the same coin? Decentralized versus proprietary blockchains and the performance of digital currencies
No full textThere is a shared view among practitioners that the blockchain is a revolutionary, decentralized technology that will have a larger impact than the Internet. Firms are increasingly using blockchains for various applications; the most prominent of which to date are digital currencies. In this article, we aim to increase our theoretical understanding of the driving forces behind the success and volatility of digital currencies. We use a detailed dataset of 345 digital currencies for our explorative analysis and identify some of the key factors that can explain their performance. We find that the success and volatility of digital currencies depend on their business type (i.e., whether they relate to a platform business or not) and on their technology type (i.e., whether they are based on their own specialized blockchain technology or on a third-party standardized platform blockchain). Our findings suggest that, paradoxically, to obtain the promised benefits of this decentralized technology, firms need to centralize part of it to retain control over critical strategic dimensions (data and rules for transaction). We discuss the implications of our discovery for other contexts undergoing digital transformation
Going Beyond Counting First Authors in Author Co-citation Analysis
Full text linkThe present study examines one of the fundamental aspects of author co-citation analysis (ACA) - the way co-citation
counts are defined. Co-citation counting provides the data on which all subsequent statistical analyses and mappings
are based, and we compare ACA results based on two different types of co-citation counting - the traditional type that
only counts the first one among a cited work's authors on the one hand and a non-traditional type that takes into
account the first 5 authors of a cited work on the other hand. Results indicate that the picture produced through this non-traditional author co-citation counting contains more coherent author groups and is therefore considerably clearer. However, this picture represents fewer specialties in the research field being studied than that produced through the traditional first-author co-citation counting when the same number of top-ranked authors is selected and analyzed. Reasons for these effects are discussed
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