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Selective Laser Melting (SLM) is a powder-bed additive manufacturing technique whose part quality depends critically on feedstock morphology. However, conventional powder characterization methods are low-throughput and qualitative, failing…
Line-intensity mapping (LIM) is an emerging observational technique that is used to observe the universe on large scales at low resolution through spectral line emission. Stacking analyses coadd cutouts of LIM data on positions of known…
Accurate modeling of aqueous monovalent ions is essential for understanding the function of biomolecules, such as nucleic acid stability and binding of charged drugs to protein targets. The 1D and 3D reference interaction site models (1D-…
The accurate screening of candidate drug ligands against target proteins through computational approaches is of prime interest to drug development efforts. Such virtual screening depends in part on methods to predict the binding affinity…
Designing protein-binding proteins with high affinity is critical in biomedical research and biotechnology. Despite recent advancements targeting specific proteins, the ability to create high-affinity binders for arbitrary protein targets…
Fast and accurate measurement is a highly desirable, if not vital, feature of quantum computing architectures. In this work we investigate the usefulness of adaptive measurements in improving the speed and accuracy of qubit measurement. We…
Investigating molecular heterogeneity provides insights about tumor origin and metabolomics. The increasing amount of data gathered makes manual analyses infeasible - therefore, automated unsupervised learning approaches are utilized for…
Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity prediction, their accuracy is still limited, partially because…
Significance: A path is described to increase the sensitivity and accuracy of body-worn devices used to monitor patient health. This path supports improved health management. A wavelength-choice algorithm developed at Mayo demonstrates that…
Understanding the mechanism of high-temperature superconductivity is among the most important problems in physics, for which quantum simulation can provide new insights. However, it remains challenging to characterize superconductivity in…
Nanobodies (Nb) are monomeric heavy-chain fragments derived from heavy-chain only antibodies naturally found in Camelids and Sharks. Their considerably small size (~3-4 nm; 13 kDa) and favorable biophysical properties make them attractive…
Monitoring plant health increasingly relies on leaf-mounted sensors that provide real-time physiological data, yet efficiently locating and sampling these sensors in complex agricultural environments remains a major challenge. We present an…
Millimetre-wave observations represent an important tool for Cosmology studies. The Line Intensity Mapping (LIM) technique has been proposed to map in three dimensions the specific intensity due to line (e.g. [CII], CO) emission, for…
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is…
Empirical scoring functions based on either molecular force fields or cheminformatics descriptors are widely used, in conjunction with molecular docking, during the early stages of drug discovery to predict potency and binding affinity of a…
Prediction of protein-ligand interactions (PLI) plays a crucial role in drug discovery as it guides the identification and optimization of molecules that effectively bind to target proteins. Despite remarkable advances in deep…
Doped clusters in the gas phase provide nanoconfined model systems for the study of system-bath interactions. To gain insight into interaction mechanisms between chromophores and their environment, the ensemble inhomogeneity has to be…
Electromagnetic hot-spots at ultra-narrow plasmonic nanogaps carry immense potential to drive detection limits down to few molecules in sensors based on surface enhanced Raman or Fluorescence spectroscopies. However, leveraging the EM…
This paper presents a spectra normalization method for laser-induced breakdown spectroscopy (LIBS) measurements by converting the recorded characteristic line intensity at varying conditions to the intensity under a standard condition with…
Structure-based virtual screening aims to identify high-affinity ligands by estimating binding free energies between proteins and small molecules. However, the conformational flexibility of both proteins and ligands challenges conventional…