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Absorption measurement is an exceptionally versatile tool for many applications in science and engineering. For absorption measurements using laser beams of light, the sensitivity is theoretically limited by the shot noise due to the…
Drug combinations offer therapeutic benefits but also carry the risk of adverse drug-drug interactions (DDIs), especially under complex molecular structures. Accurate DDI event prediction requires capturing fine-grained inter-drug…
The atomistic Hubbard interaction U, representing the on-site Coulomb repulsion, serves as a pivotal parameter in theoretical models describing of correlated systems, yet its precise experimental determination especially in moir\'e systems…
In this paper, we propose a quantum-native formulation of maximum likelihood detection (MLD) for overloaded multiple-input multiple-output (MIMO) systems in a random access channel, where numerous user terminals share the same channel…
Structure based ligand discovery is one of the most successful approaches for augmenting the drug discovery process. Currently, there is a notable shift towards machine learning (ML) methodologies to aid such procedures. Deep learning has…
Atomically thin transition metal dichalcogenides (TMDs) have distinct opto-electronic properties including enhanced luminescence and high on-off current ratios, which can be further modulated by making more complex TMD heterostructures.…
Methods to visualize the two-dimensional distribution of molecules by mass spectrometric imaging evolve rapidly and yield novel applications in biology, medicine, and material surface sciences. Most mass spectrometric imagers acquire high…
In the past couple of years several studies have shown that hybridization in Affymetrix DNA microarrays can be rather well understood on the basis of simple models of physical chemistry. In the majority of the cases a Langmuir isotherm was…
Spectroscopy has an illustrious history delivering serendipitous discoveries and providing a stringent testbed for new physical predictions, including applications from trace materials detection, to understanding the atmospheres of stars…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Molecular docking (MD) is a crucial task in drug design, which predicts the position, orientation, and conformation of the ligand when bound to a target protein. It can be interpreted as a combinatorial optimization problem, where quantum…
This article proposes a novel computational modeling approach for short-ranged molecular interactions between curved slender fibers undergoing large 3D deformations, and gives a detailed overview how it fits into the framework of existing…
Carbohydrates, essential biological building blocks, exhibit functional mechanisms tied to their intricate stereochemistry. Subtle stereochemical differences, such as those between the anomers maltose and cellobiose, lead to distinct…
Absorption spectroscopy is widely used in sensing and astronomy to understand molecular compositions on microscopic to cosmological scales. However, typical dispersive spectroscopic techniques require multichannel detection, fundamentally…
Introduced more than fifty years ago, dynamic light scattering is routinely used to determine the size distribution of colloidal suspensions, as well as of macromolecules in solution, such as proteins, nucleic acids, and their complexes.…
Kinetic models are essential for describing how molecules interact in a variety of biochemical processes. The estimation of a model's kinetic parameters by experiment enables researchers to understand how pathogens, such as viruses,…
We study a model of a two-level system (i.e. a qubit) in interaction with the electromagnetic field. By means of homodyne detection, one field-quadrature is observed continuously in time. Due to the interaction, information about the…
Here we are investigating the enhancement in phase sensitivity and resolution in Mach-Zehnder interferometer (MZI) based quantum LiDAR. We are using multi-photonic state (MPS), superposition of four coherent states [1], as the input state…
Superconducting quantum interference devices (SQUIDs) are exceptionally sensitive magnetometers capable of detecting weak magnetic fields. Miniaturizing these devices and integrating them onto scanning probes enables high-resolution imaging…
Protein-ligand modeling underpins computational drug discovery and molecular design. Existing protein-ligand benchmarks typically evaluate whether a protein and ligand interact and how strongly they bind, through tasks such as binary…