Abstract: Magic-sized clusters (MSC) are identical CdS inorganic cores that maintain a closed-shell stability, inhibiting conventional growth processes. Because MSCs are smaller than nanoparticles, they can mimic molecular-level processes, and because of their small size and high organic-ligand/core ratio, MSCs have “softer” inter-particle interactions, with access to a richer phase diagram beyond the classical close packed structures seen with larger particles.
Abstract: While allostery has been a topic of intense interest for the past several decades, our understanding of the underlying mechanism at the molecular level continues to be challenged by new experimental observations. Specifically, a recent deep mutational scanning study of a bacterial transcription factor TetR found that allostery hotspot residues are broadly distributed over a major portion of the protein structure, rather than being clustered near the ligand-binding and DNA-binding domain interfaces as often discussed in structure-based studies.
Machine learning is transforming many aspects of people's lives at an extraordinary rate, as shown by the appearance and adoption of large language models, such as chatGPT. It is (at a slower and less successful rate) showing up in physical sciences, appearing in up to 10% of new papers in some areas. Some of these papers are excellent, while many do not meet traditional scientific publishing standards.
Magic-sized clusters (MSC) are identical CdS inorganic cores that maintain a closed-shell stability, inhibiting conventional growth processes. Because MSCs are smaller than nanoparticles, they can mimic molecular-level processes, and because of their small size and high organic-ligand/core ratio, MSCs have “softer” inter-particle interactions, with access to a richer phase diagram beyond the classical close packed structures seen with larger particles.
Abstract: Following its inception in the mid-19th century, our understanding of thermodynamic entropy has undergone many revisions, most notably through the development of microscopic descriptions by Boltzmann and Gibbs, which led to a deep understanding of equilibrium thermodynamics.
Laser direct writing employing multi-photon 3D polymerisation is a technique famous for fusion of high-throughput and fine features down to hundreds of nm. It is already established as a scientific prototyping field and entering industry as an additive manufacturing tool used in various fields such as micro-optics, nanophotonics, biomedicine, metamaterials, programmable materials, etc. In seminar the principles of the method will be introduced, and current state-of-the-art achievements will be shown.
Abstract: A nanoparticle (NP) entering the human body results in the formation of a nano-bio interface in which a variety of proteins play a major role, forming a nanoparticle protein corona (NPC). Recently, studies of the NPC’s biophysical properties have become a major area of research. It is important to understand, characterize and model the biophysical properties and the molecular interactions related to NPCs in biological environments. Understanding these processes should be achieved at a detailed atomic level, however, molecular studies of NPC models are lacking.
Molecular simulations are instrumental in gaining detailed insights into the properties of complex systems, from biomolecules to materials. At the heart of these simulations is the potential energy function (PEF), which maps out the multi-dimensional energy landscape of the system in question. The accuracy of the PEF is crucial, as it dictates the realism and, consequently, the predictive power of any simulation.
Abstract: Functionality is imparted by interfaces, and an atomic-scale understanding of interfacial chemical physics is needed to address fundamental questions in energy storage and conversion, sensing, geochemistry, and even the origins of life. These areas are unified by challenges presented by the coupling between solid-state electronic processes and solution-phase chemical dynamics, from electrode-electrolyte interfaces in batteries to liquid-semiconductor interfaces in sensing and catalysis.