Efforts and contributions of “surface” electron diffraction and microscopy have revealed “structure reconstruction” at clean surfaces and interfaces, which evolves during adsorption, deposition and annealing processes. Emphasis is the development of “in-situ” UHV electron microscopy with STM, which uncovers the quantum conductance of gold nanowires formed between the electrodes.
Future of structural life science will continue to rely on crystallography using X-ray and electron beams. Multi-modal, multi spatio-temporal scale imaging will be the key to understanding complex biological phenomena at both fundamental biology and translational biomedical or industrial applications. This transformation is influencing the way structural and functional studies are carried out around the globe, and large insfrastructure facilities and institutions are developing new modus operandi to enable biology and medical communities accessing vast and diverse range of technologies, including X-ray, electron, photon, and neutron sources, and AI/ML.
Current research in structural biology has advanced our insights much more than we expected 20 years ago. X-ray free-electron lasers and cryo-electron microscopy are technologies that have brought unprecedented achievements to researchers acquiring structural aspects of protein molecules at a higher level. This paper overviews current research in photosynthetic membrane proteins by utilizing these technologies and summarizes structural biology demands now encountering.
To satisfy the unmet medical needs, innovation of the technology for structural biology is important. Three-dimensional structures of drug-target molecules and their complexes reveal the mechanism of disease and accelerate discovery of novel drugs for patients.
In the last 100 years the field of crystallography made enormous contributions to condensed matter physics and materials science through determining the atomic structure of crystalline and non-crystalline materials including liquids by diffraction measurement. However, in modern times as the attention shifts from the static structure to dynamic structure crystallography should respond to this change. In particular, because liquid is intrinsically dynamic the definition of its structure ought to include dynamics. In this article I discuss how the crystallographic approach can be widened to include dynamics, focusing on liquids and related soft-matter.
I will describe the future direction of electron crystallography, by focusing on how electron beams contribute uniquely for atomic structure determinations. Both for electron diffraction and microscopy, the key lies on how we make the best use of dynamical scattering effects, which are significant for electrons compared with other probes including X-ray.
Precise structure analyses have been proposed using inelastic synchrotron radiation. Structure change, corresponded to the physical conditions such as magnetic, electronic, thermal, pressure and elastic energy, has been interested under their extreme conditions. The category of structure is now widely expounded not only for the atomic arrangement but also for the distribution of electronic and magnetic spin, phonon, charge distribution etc. Recent development of X-ray spectroscopy accelerates the crystallographic researches in the interdisciplinary sciences. Angstrom Compact Free Electron Laser(SACLA)and J-PARC have been operated and enhanced dynamic crystallography including phonon, spin and charge distribution.
Crystal structure prediction(CSP)is one of the important studies what are expected of computational chemistry and CSP methods have steadily advanced against a background of an improvement computational performance, many academic interests, and needs from industry. The goal of CSP is to propose the possible crystal structures of a target molecule based only on its structural formula. In this article, a short introduction of current computational methods and discussions on remaining obstacles in the CSP are described. We also present our prediction method including crystal calculation and crystal structure search methods. Our search method has been applied to some organic molecules and found crystal structures matching observed them starting from their structural formulae in all cases. Furthermore, we show our results and post analysis in the 6th CSP blind test hosted by the Cambridge Crystallographic Data Centre.