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We study a social network consisting of over 10(4) individuals, with a degree distribution exhibiting two power scaling regimes separated by a critical degree k(crit), and a power law relation between degree and local clustering. We introduce a growing random model based on a local interaction mechanism that reproduces the observed scaling features and(More)
During their production, single-walled carbon nanotubes form bundles. Owing to the weak van der Waals interaction that holds them together in the bundle, the tubes can easily slide on each other, resulting in a shear modulus comparable to that of graphite. This low shear modulus is also a major obstacle in the fabrication of macroscopic fibres composed of(More)
It is widely known that the spread of the human immunodeficiency virus was slower than exponential in several populations, even at the very beginning of the epidemic. We show that this implies a significant reduction in the effective reproductive rate of the epidemic, and describe a general mechanism, related to the clustering properties of the disease(More)
It is not known whether the impairment of nitric oxide (NO)-dependent vasodilation of the aorta of diabetic rats is associated with any changes in the endothelial production of vasoactive prostanoids and endothelium-derived hyperpolarizing factor (EDHF). Therefore, we analyzed the contribution of NO, vasoactive prostanoids and EDHF to the decreased(More)
In this article, we discuss the application of the Gaussian Process method for the prediction of absorption, distribution, metabolism, and excretion (ADME) properties. On the basis of a Bayesian probabilistic approach, the method is widely used in the field of machine learning but has rarely been applied in quantitative structure-activity relationship and(More)
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically(More)
We draw attention to a clear dichotomy between small-world networks exhibiting exponential neighborhood growth, and fractal-like networks, where neighborhoods grow according to a power law. This distinction is observed in a number of real-world networks, and is related to the degree correlations and geographical constraints. We conclude by pointing out that(More)
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which(More)
The implementation and validation of the adaptive buffered force (AdBF) quantum-mechanics/molecular-mechanics (QM/MM) method in two popular packages, CP2K and AMBER are presented. The implementations build on the existing QM/MM functionality in each code, extending it to allow for redefinition of the QM and MM regions during the simulation and reducing(More)