Documents in process

Designing proteins that bind with high affinity to hydrophilic protein target sites remains a challenging problem. Here we show that RFdiffusion can be conditioned to generate protein scaffolds that form geometrically matched extended β-sheets with target protein edge β-strands in which polar groups on the target are complemented with hydrogen bonding groups on the design. [...]

This case report describes single surface substitutions that improve the crystallizability and diffraction properties of a flexible two-domain protein. InlB392 comprises the internalin domain and the B repeat of the Listeria monocytogenes invasion protein InlB. [...]

CK2α and CK2α’, two paralogous members of the human kinome, are catalytic subunits of protein kinase CK2. Together with the regulatory subunit CK2β, they form heterotetrameric holoenzymes. [...]

The success of mRNA lipid nanoparticles (LNPs) used in the COVID-19 vaccines has demonstrated the significance of pharmaceutical products utilizing nanoparticle-based drug delivery systems in global healthcare. For the assessment of the safety, efficacy, and quality of these complex, multicomponent systems, it is important to consider not only the properties of the individual components but also their colloidal organization. [...]

Axion dark matter passing through the magnetospheres of magnetars can undergo hyperefficient resonant mixing with low-energy photons, leading to the production of narrow spectral lines that could be detectable on Earth. Since this is a resonant process triggered by the spatial variation in the photon dispersion relation, the luminosity and spectral properties of the emission are highly sensitive to the charge and current densities permeating the magnetosphere. [...]

Recent advances in laser technologies such as x-ray free-electron lasers and high harmonic generation have led to ever-shorter light pulses that enable us to probe ultrafastnuclear and electronic dynamics in atoms and molecules. Theoretical quantum dynamics simulations are indispensable in gaining deeper insights into these ultrafastprocesses. [...]

The 𝛼(bcc)-ɛ(hcp) phase transition in polycrystalline Fe has been investigated under fast quasihydrostatic compression using piezoelectric actuator driven dynamic diamond anvil cells. X-ray diffraction data from Fe under intermediate strain rate compression were collected at megahertz repetition rates. [...]

We report on the growth of nanowires of ferberite (FeWO$_4$) by high-temperature oxygen-assisted molecular beam epitaxy on W(110). This multifunctional material has promising applications in different fields. [...]

Particle accelerators are sophisticated scientific facilities that require precise but time-consuming optimisation to achieve optimal performance. Considering benchmark tasks at the ARES and LCLS facilities, this dissertation proposes methods to deploy simulation-trained reinforcement learning (RL) policies for accelerator tuning zero-shot to the real world and novel tuning tasks, while comparing their performance to traditional methods. [...]