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Medical practitioners use a number of diagnostic tests to make a reliable diagnosis. Traditionally, Haematoxylin and Eosin (H&E) stained glass slides have been used for cancer diagnosis and tumor detection. However, recently a variety of…
Membrane phase-separation is a mechanism that biological membranes often use to locally concentrate specific lipid species in order to organize diverse membrane processes. Phase separation has also been explored as a tool for the design of…
Calculations of transition intensities for small molecules like H$_2$O, CO, CO$_2$ based on s high-quality potential energy surface (PES) and dipole moment surface (DMS) can nowadays reach sub-percent accuracy. An extension of this…
We report simulation studies of 33 single intrinsically disordered proteins (IDPs) using coarse-grained (CG) bead-spring models where interactions among different amino acids are introduced through a hydropathy matrix and additional…
Reanalysis of data (Bruice and York 1961) for the pH dependences of the calculated apparent second-order rate constants (k2) for the reaction of tris-(hydroxymethyl)-aminomethane (TRIS) with phenyl esters reveals that the pH profiles are…
Virtual immunohistochemistry (IHC) staining from hematoxylin and eosin (H&E) images can accelerate diagnostics by providing preliminary molecular insight directly from routine sections, reducing the need for repeat sectioning when tissue is…
A model is presented from which the observed morphology of the inner mitochondrial membrane can be inferred as minimizing the system's free energy. Besides the usual energetic terms for bending, surface area, and pressure difference, our…
Compared to hematoxylin-eosin (H&E) staining, immunohistochemistry (IHC) not only maintains the structural features of tissue samples, but also provides high-resolution protein localization, which is essential for aiding in pathology…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
Restricted path integral Monte Carlo simulations are used to calculate the equilibrium properties of hydrogen in the density and temperature range of $9.83 \times 10^{-4}\rm \leq \rho \leq 0.153 \rm gcm^{-3}$ and $5000 \leq T \leq 250 000…
Despite Convolutional Neural Networks having reached human-level performance in some medical tasks, their clinical use has been hindered by their lack of interpretability. Two major interpretability strategies have been proposed to tackle…
Quantum entanglement is the key to quantum communications over considerable distances. The first step for entanglement distribution among quantum communication nodes is to generate link-level Einstein-Podolsky-Rosen (EPR) pairs between…
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…
An optical microscopic examination of thinly cut stained tissue on glass slides prepared from a FFPE tissue blocks is the gold standard for tissue diagnostics. In addition, the diagnostic abilities and expertise of any pathologist is…
Phantom systems consisting of liposome suspensions are widely employed to investigate quantitative MRI parameters mimicking cellular membranes. The proper physical understanding of the measurement results, however, requires proper models…
Establishing the fundamental chemical principles that govern molecular electronic quantum decoherence has remained an outstanding challenge. Fundamental questions such as how solvent and intramolecular vibrations or chemical…
Functionalized polcyclic aromatic hydrocarbons (PAHs) are an interesting class of molecules in which the electronic state of the graphene-like hydrocarbon part is tuned by the functional group. Searching for new types of donor and acceptor…
Multicomponent T2-mapping using a gradient and spin-echo (GraSE) acquisition has become standard for myelin water imaging at 3T. Higher magnetic field strengths promise SNR benefits but face specific absorption rate limits and shortened T2…
Molecular-level insight into interfacial water at buried electrode interfaces is essential in elucidating many phenomena of electrochemistry, but spectroscopic probing of the buried interfaces remains challenging. Here, using…
Developing the isolation and control of ultracold atomic systems to the level of single quanta has led to significant advances in quantum sensing, yet demonstrating a quantum advantage in real world applications by harnessing entanglement…