Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions

Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual process are then frequently discussed in terms of their direct importance for the envisioned material function, or reciprocally, the function of materials is somehow believed to be understandable by essentially one prominent elementary process only. What is often overlooked in this approach is that in macroscopic systems of technological relevance typically a large number of distinct atomic scale processes take place. Which of them are decisive for observable system properties and functions is then not only determined by the detailed individual properties of each process alone, but in many, if not most cases also the interplay of all processes, i.e. how they act together, plays a crucial role. For a "predictive materials science modeling with microscopic understanding", a description that treats the statistical interplay of a large number of microscopically well-described elementary processes must therefore be applied. Modern electronic structure theory methods such as DFT have become a standard tool for the accurate description of individual molecular processes. Here, we discuss the present status of emerging methodologies which attempt to achieve a (hopefully seamless) match of DFT with concepts from statistical mechanics or thermodynamics, in order to also address the interplay of the various molecular processes. The new quality of, and the novel insights that can be gained by, such techniques is illustrated by how they allow the description of crystal surfaces in contact with realistic gas-phase environments.Comment: 24 pages including 17 figures, related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Liposomes in Biology and Medicine

Drug delivery systems (DDS) have become important tools for the specific delivery of a large number of drug molecules. Since their discovery in the 1960s liposomes were recognized as models to study biological membranes and as versatile DDS of both hydrophilic and lipophilic molecules. Liposomes--nanosized unilamellar phospholipid bilayer vesicles--undoubtedly represent the most extensively studied and advanced drug delivery vehicles. After a long period of research and development efforts, liposome-formulated drugs have now entered the clinics to treat cancer and systemic or local fungal infections, mainly because they are biologically inert and biocompatible and practically do not cause unwanted toxic or antigenic reactions. A novel, up-coming and promising therapy approach for the treatment of solid tumors is the depletion of macrophages, particularly tumor associated macrophages with bisphosphonate-containing liposomes. In the advent of the use of genetic material as therapeutic molecules the development of delivery systems to target such novel drug molecules to cells or to target organs becomes increasingly important. Liposomes, in particular lipid-DNA complexes termed lipoplexes, compete successfully with viral gene transfection systems in this field of application. Future DDS will mostly be based on protein, peptide and DNA therapeutics and their next generation analogs and derivatives. Due to their versatility and vast body of known properties liposome-based formulations will continue to occupy a leading role among the large selection of emerging DDS

Analysis of the initiation of viral infection under flow conditions with applications to transmission in feed

While kinetic models are widely used to describe viral infection at various levels, most of them are focused on temporal aspects and understanding of corresponding spatio-temporal aspects remains limited. In this work, our attention is focused on the initial stage of infection of immobile cells by virus particles (“virions”) under flow conditions with diffusion. A practical example of this scenario occurs when humans or animals consume food from virion-containing sources. Mathematically, such situations can be described by using a model constructed in analogy with those employed in chemical engineering for analysis of the function of a plug-flow reactor with dispersion. As in the temporal case, the corresponding spatio-temporal model predicts either the transition to a steady state or exponential growth of the populations of virions and infected cells. The spatial distributions of these species are similar in both of these regimes. In particular, the maximums of the populations are shifted to the upper boundary of the infected region. The results illustrating these conclusions were obtained analytically and by employing numerical calculations without and with the dependence of the kinetic parameters on the coordinate. The model proposed has also been used in order to illustrate the effect of antiviral feed additives on feedborne infection towards curbing disease transmission. © 2020 Elsevier B.V

Virions and respiratory droplets in air: Diffusion, drift, and contact with the epithelium

Some infections, including e.g. influenza and currently active COVID 19, may be transmitted via air during sneezing, coughing, and talking. This pathway occurs via diffusion and gravity-induced drift of single virions and respiratory droplets consisting primarily of water, including small fraction of nonvolatile matter, and containing virions. These processes are accompanied by water evaporation resulting in reduction of the droplet size. The manifold of information concerning these steps is presented in textbooks and articles not related to virology and the focus is there frequently on biologically irrelevant conditions and/or droplet sizes. In this brief review, we systematically describe the behavior of virions and virion-carrying droplets in air with emphasis on various regimes of diffusion, drift, and evaporation, and estimate the rates of all these steps under virologically relevant conditions. In addition, we discuss the kinetic aspects of the first steps of infection after attachment of virions or virion-carrying droplets to the epithelium, i.e., virion diffusion in the mucus and periciliary layers, penetration into the cells, and the early stage of replication. The presentation is oriented to virologists who are interested in the corresponding physics and to physicists who are interested in application of the physics to virology. © 2020 The Author(s