Information is an essential aspect of how we interact with the world around us. We acquire information and then integrate it to build knowledge, understanding, and trust, which in turn serve in preparing actions. Information technology (IT) is supposed to support all these phases of information processing. But does it? An assessment of IT through the yin-yang lens from Chinese philosophy shows that over the last decades, support for the yin processes of building knowledge, understanding, and trust has been neglected, the focus of most research and development having been on the yang processes of acting. IT shares this imbalance with other aspects of Western and globalized culture. I discuss possible directions for re-establishing a yin-yang balance in IT, as a small contribution to redressing the balance in the world at large.

Abstract Motivation: In the study of the structural flexibility of proteins, crystallographic Debye-Waller factors are the most important experimental information used in the calibration and validation of computational models, such as the very successful elastic network models (ENMs). However, these models are applied to single protein molecules, whereas the experiments are performed on crystals. Moreover, the energy scale in standard ENMs is undefined and must be obtained by fitting to the same data that the ENM is trying to predict, reducing the predictive power of the model. Results: We develop an elastic network model for the whole protein crystal in order to study the influence of crystal packing and lattice vibrations on the thermal fluctuations of the atom positions. We use experimental values for the compressibility of the crystal to establish the energy scale of our model. We predict the elastic constants of the crystal and compare with experimental data. Our main findings are (1) crystal packing modifies the atomic fluctuations considerably and (2) thermal fluctuations are not the dominant contribution to crystallographic Debye-Waller factors. Availability: The programs developed for this work are available as supplementary material at Bioinformatics Online. Contact: [email protected] Supplementary information: (1) A full derivation of the normal mode equations in a crystal and in a continuous medium. (2) A movie illustrating the lattice vibrations. Both supplements are available at Bioinformatics Online.