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The recent improvements in cryo-electron microscopy (cryo-EM) in the past few years are now allowing to observe molecular complexes at atomic resolution. As a consequence, numerous structures derived from cryo-EM are now available in the…
The modelling of molecular excitation and dissociation processes relevant to astrochemistry requires the validation of theories by comparison with data generated from laboratory experimentation. The newly commissioned Ice Chamber for…
De novo therapeutic design is challenged by a vast chemical repertoire and multiple constraints, e.g., high broad-spectrum potency and low toxicity. We propose CLaSS (Controlled Latent attribute Space Sampling) - an efficient computational…
Cryogenic test facilities are critical infrastructure for physics experiments in a variety of fields, perhaps most notably for particle detection with noble liquid detectors, low-temperature device development, and quantum information…
Chemical composition of a molecular cloud is highly sensitive to the physical properties of the cloud. In order to obtain the chemical composition around a star forming region, we carry out a two dimensional hydrodynamical simulation of the…
Studying protein interactions at low temperatures has important implications for optimizing cryostorage processes of biological tissue, food, and protein-based drugs. One of the major challenges is related to the formation of ice…
While liquid crystals (LCs) have been extensively studied, obtaining a comprehensive nanoscale picture of their molecular organization remains challenging, as conventional techniques face an intrinsic trade-off between spatial and chemical…
Generative deep learning techniques have demonstrated an impressive capacity for tackling biomolecular design problems in recent years. Despite their high performance, however, they still suffer from a lack of interpretability and rigorous…
The detection of various molecular species, including complex organic molecules relevant to biochemical and geochemical processes, in astronomical settings such as the interstellar medium or the outer Solar System has led to the increased…
Understanding whether prebiotic molecules can endure and reform through the energetic stages of star formation is essential for tracing the continuity of interstellar chemistry toward life. Glycolamide, an isomer of glycine, was recently…
Discovery of novel protein biomarkers for clinical applications is an active research field across a manifold of diseases. Despite some successes and progress, the biomarker development pipeline still frequently ends in failure as biomarker…
Astrochemical models are essential to bridge the gap between the timescales of reactions, experiments, and observations. Ice chemistry in these models experiences a large computational complexity as a result of the many parameters required…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
Interstellar ices are layers of molecules deposited on !ne dust grains in dark and dense molecular cloud cores. Subsurface ice has been considered in a few astrochemical models, which have shown that it can be of great importance. The aim…
Understanding the competition between brittleness and plasticity in refractory ceramics is of importance for aiding design of hard materials with enhanced fracture resistance. Inspired by experimental observations of crack shielding due to…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
We propose a geometrical characterization of amorphous liquid structures that suppress crystallization by competing locally with crystalline order. We introduce for this purpose the crystal affinity of a liquid, a simple measure of its…
Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising…
The formation of biomolecular condensates inside cells often involve intrinsically disordered proteins (IDPs), and several of these IDPs are also capable of forming droplet-like dense assemblies on their own, through liquid-liquid phase…
The climate crisis demands a rapid shift to sustainable energy technologies and higher efficiency in existing energy systems. Adsorption-based thermochemical energy storage is a promising alternative due to its high energy density and…