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Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery. Traditional docking methods are highly time-consuming, and can only…

Machine Learning · Computer Science 2023-10-11 Bowen Gao , Bo Qiang , Haichuan Tan , Minsi Ren , Yinjun Jia , Minsi Lu , Jingjing Liu , Weiying Ma , Yanyan Lan

We propose an imaging system and methodology for mapping soft-tissue samples in three dimensions, with micron-scale and isotropic spatial resolution, with low-concentrations as well as in the absence of heavy metal staining. We used hard…

Instrumentation and Detectors · Physics 2023-12-21 Michela Esposito , Nicole Schieber , Alessandro Olivo , Yannick Schwab , Marco Endrizzi

We present a method to estimate dense depth by optimizing a sparse set of points such that their diffusion into a depth map minimizes a multi-view reprojection error from RGB supervision. We optimize point positions, depths, and weights…

Computer Vision and Pattern Recognition · Computer Science 2021-06-30 Numair Khan , Min H. Kim , James Tompkin

Identifying subtle phenotypic variations in cellular images is critical for advancing biological research and accelerating drug discovery. These variations are often masked by the inherent cellular heterogeneity, making it challenging to…

Computer Vision and Pattern Recognition · Computer Science 2026-01-28 Anis Bourou , Biel Castaño Segade , Thomas Boyer , Valérie Mezger , Auguste Genovesio

The dynamics of a folded protein is studied in water and glycerol at a series of temperatures below and above their respective dynamical transition. The system is modeled in two distinct states whereby the protein is decoupled from the bulk…

Soft Condensed Matter · Physics 2008-09-23 C. Atilgan , A. O. Aykut , A. R. Atilgan

Predicting the binding structure of a small molecule ligand to a protein -- a task known as molecular docking -- is critical to drug design. Recent deep learning methods that treat docking as a regression problem have decreased runtime…

Biomolecules · Quantitative Biology 2023-02-14 Gabriele Corso , Hannes Stärk , Bowen Jing , Regina Barzilay , Tommi Jaakkola

In complex plasmas, the behavior of freely floating micrometer sized particles is studied. The particles can be directly visualized and recorded by digital video cameras. To analyze the dynamics of single particles, reliable algorithms are…

Plasma Physics · Physics 2018-02-14 Daniel P. Mohr , Christina A. Knapek , Peter Huber , Erich Zaehringer

The dynamics of dense particle packings near the jamming transition is characterized by correlated particle motion. The growth of dynamical heterogeneities, or strong spatial variations in the motion of the particles constituting the…

Soft Condensed Matter · Physics 2024-09-12 Rajkumar Biswas , Anoop Mutneja , Smarajit Karmakar , Ranjini Bandyopadhyay

Rapid and non-destructive assessment of milk quality is crucial to ensuring both nutritional value and food safety. In this study, we investigated the potential of visible and hyperspectral imaging as cost-effective and quick-response…

Plastic scintillation detectors are increasingly used to measure dose distributions in the context of radiotherapy treatments. Their water-equivalence, real-time response and high spatial resolution distinguish them from traditional…

Medical Physics · Physics 2021-09-22 Emily Cloutier , Louis Archambault , Luc Beaulieu

We discuss in two companion papers (arXiv:1802.03737 and the present manuscript) how Fourier-space measurements may be coupled to rheological tests in order to elucidate the relationship between mechanical properties and microscopic…

Soft Condensed Matter · Physics 2018-07-31 Stefano Aime , Luca Cipelletti

This study introduces a novel unsupervised medical image feature extraction method that employs spatial stratification techniques. An objective function based on weight is proposed to achieve the purpose of fast image recognition. The…

Image and Video Processing · Electrical Eng. & Systems 2024-06-28 Qishi Zhan , Dan Sun , Erdi Gao , Yuhan Ma , Yaxin Liang , Haowei Yang

In this work we study the spreading dynamics of tiny liquid droplets on solid surfaces in the case where the ends of the molecules feel different interactions with respect to the surface. We consider a simple model of dimers and short…

Condensed Matter · Physics 2009-10-28 M. Haataja , J. A. Nieminen , T. Ala-Nissila

Interferometric scattering microscopy has been a very promising technology for highly sensitive label-free imaging of a broad spectrum of biological nanoparticles from proteins to viruses in a high-throughput manner. Although it can reveal…

Optics · Physics 2021-08-11 Celalettin Yurdakul , Haonan Zong , Yeran Bai , Ji-Xin Cheng , M. Selim Unlu

In this work, protein-surface interactions were probed in terms of adsorption and desorption of a model protein, bovine serum albumin, on a low-fouling surface with single-molecule localization microscopy. Single-molecule experiments enable…

Chemical Physics · Physics 2020-02-26 Mohammadhasan Hedayati , Matt J. Kipper , Diego Krapf

X-ray scattering has been an indispensable tool in advancing our understanding of matter, from the first evidence of the crystal lattice to recent discoveries of nuclei's fastest dynamics. In addition to the lattice, ultrafast resonant…

Advances in microscopy imaging enable researchers to visualize structures at the nanoscale level thereby unraveling intricate details of biological organization. However, challenges such as image noise, photobleaching of fluorophores, and…

Image and Video Processing · Electrical Eng. & Systems 2024-09-19 Pamela Osuna-Vargas , Maren H. Wehrheim , Lucas Zinz , Johanna Rahm , Ashwin Balakrishnan , Alexandra Kaminer , Mike Heilemann , Matthias Kaschube

An optical microscope enables image-based findings and diagnosis on microscopic targets, which is indispensable in many scientific, industrial and medical settings. Majority of microscope users are accustomed to standard benchtop…

Optics · Physics 2025-05-06 Keiichiro Toda , Miu Tamamitsu , Ryoichi Horisaki , Takuro Ideguchi

Atomic packing is an important metric for characterizing protein structures, as it significantly influences various features including the stability, the rate of evolution and the functional roles of proteins. Packing in protein structures…

Biomolecules · Quantitative Biology 2025-05-27 Sotirios Touliopoulos , Nicholas M. Glykos

When studying multi-body protein complexes, biochemists use computational tools that can suggest hundreds or thousands of their possible spatial configurations. However, it is not feasible to experimentally verify more than only a very…

Human-Computer Interaction · Computer Science 2019-09-25 Katarína Furmanová , Adam Jurčík , Barbora Kozlíková , Helwig Hauser , Jan Byška