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Mass spectrometry (MS) stands as a cornerstone analytical technique for molecular identification, yet de novo structure elucidation from spectra remains challenging due to the combinatorial complexity of chemical space and the inherent…
When nanoparticles (NPs) are introduced into a biological solution, layers of biomolecules form on their surface, creating a corona. Understanding how the structure of the protein evolves into the corona is essential for evaluating the…
Revealing the structure of complex biological macromolecules, such as proteins, is an essential step for understanding the chemical mechanisms that determine the diversity of their functions. Synchrotron based x-ray crystallography and…
Machine learning (ML) is poised to drive innovations in clinical microbiomics, such as in disease diagnostics and prognostics. However, the successful implementation of ML in these domains necessitates the development of reproducible,…
Scientific workflows are a cornerstone of modern scientific computing, and they have underpinned some of the most significant discoveries of the last decade. Many of these workflows have high computational, storage, and/or communication…
Automating Multiple Sclerosis (MS) lesion segmentation would be of great benefit in initial diagnosis as well as monitoring disease progression. Deep learning based segmentation models perform well in many domains, but the state-of-the-art…
Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the…
A fundamental goal of research in molecular biology is to understand protein structure. Protein crystallography is currently the most successful method for determining the three-dimensional (3D) conformation of a protein, yet it remains…
Fueled by breakthrough technology developments, the biological, biomedical, and behavioral sciences are now collecting more data than ever before. There is a critical need for time- and cost-efficient strategies to analyze and interpret…
Machine learning (ML) has become a go-to solution for improving how we use, experience, and interact with technology (and the world around us). Unfortunately, studies have repeatedly shown that machine learning technologies may not provide…
Mass scaling is widely used in finite element models of structural dynamics for increasing the critical time step of explicit time integration methods. While the field has been flourishing over the years, it still lacks a strong theoretical…
Drug discovery represents a time-consuming and financially intensive process, and virtual screening can accelerate it. Scoring functions, as one of the tools guiding virtual screening, have their precision closely tied to screening…
Characterizing structural and dynamic properties of proteins and large macromolecular assemblies is crucial to understand the molecular mechanisms underlying biological functions. In the field of Structural Biology, no single method…
Through digital imaging, microscopy has evolved from primarily being a means for visual observation of life at the micro- and nano-scale, to a quantitative tool with ever-increasing resolution and throughput. Artificial intelligence, deep…
Scientific workflows are powerful tools for management of scalable experiments, often composed of complex tasks running on distributed resources. Existing cyberinfrastructure provides components that can be utilized within repeatable…
Although visionary applications of molecular communication (MC), such as long-term continuous health monitoring by cooperative in-body nanomachines, have been proposed, MC is still in its infancy when it comes to practical implementation.…
Mass spectrometry provides a high-throughput approach to identify proteins in biological samples. A key step in the analysis of mass spectrometry data is to identify the peptide sequence that, most probably, gave rise to each observed…
Magnetic resonance spectroscopic imaging is a widely available imaging modality that can non-invasively provide a metabolic profile of the tissue of interest, yet is challenging to integrate clinically. One major reason is the expensive,…
Single-cell proteomics (SCP) is transforming our understanding of biological complexity by shifting from bulk proteomics, where signals are averaged over thousands of cells, to the proteome analysis of individual cells. This granular…
Mixed Reality (MR) is of increasing interest within technology-driven modern medicine but is not yet used in everyday practice. This situation is changing rapidly, however, and this paper explores the emergence of MR technology and the…