We review the history of the parallel tempering simulation method. From its origins in data analysis, the parallel tempering method has become a standard workhorse of physicochemical simulations. We discuss the theory behind the method and its various generalizations. We mention a selected set of the many applications that have become possible with the introduction of parallel tempering, and we suggest several promising avenues for future research.

We introduce a new measure of antigenic distance between influenza A vaccine and circulating strains. The measure correlates well with efficacies of the H3N2 influenza A component of the annual vaccine between 1971 and 2004, as do results of a theory of the immune response to influenza following vaccination. This new measure of antigenic distance is correlated with vaccine efficacy to a greater degree than are current state-of-the-art phylogenetic sequence analyzes or ferret antisera inhibition assays. We suggest that this new measure of antigenic distance be used in the design of the annual influenza vaccine and in the interpretation of vaccine efficacy monitoring.

We present a database of computationally predicted zeolite-like materials. The materials were identified by a Monte Carlo search of Si atom positions as the number of unique atoms, density, space group, and unit cell of the crystalline material was systematically explored. Over 2.7M unique structures were identified, with roughly 10% within the +30 kJ/mol Si energetic band above α-quartz in which the known zeolites lie. Predicted structures within this band have geometric and topological characteristics similar to that of the known zeolites. Known zeolites are shown to lie on the low-density edge of the distribution of predicted structures. Dielectric constants and X-ray powder diffraction patterns are calculated. Strategies for chemical synthesis of these materials are discussed, a low-density subset of the materials is identified as particularly interesting, and the complementarity of these materials to high-throughput methods is discussed. These structures have been deposited in two publicly available databases.