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Differential co-expression analysis has been widely applied by scientists in understanding the biological mechanisms of diseases. However, the unknown differential patterns are often complicated; thus, models based on simplified parametric…

Methodology · Statistics 2022-01-13 Tianxi Li , Xiwei Tang , Ajay Chatrath

Single particle imaging (SPI) at X-ray free electron lasers (XFELs) is particularly well suited to determine the 3D structure of particles in their native environment. For a successful reconstruction, diffraction patterns originating from a…

Data Analysis, Statistics and Probability · Physics 2021-12-17 Dameli Assalauova , Alexandr Ignatenko , Fabian Isensee , Sergey Bobkov , Darya Trofimova , Ivan A. Vartanyants

Room temperature detection of molecular vibrations in the mid-infrared (MIR, $\lambda$ =3-30$\mu$m) has numerous applications including real-time gas sensing, chemical reactivity, medical imaging, astronomical surveys, and quantum…

Applied Physics · Physics 2022-05-17 Rohit Chikkaraddy , Rakesh Arul , Lukas A. Jakob , Jeremy J. Baumberg

Since Perutz, Kendrew and colleagues unveiled the structure of hemoglobin and myoglobin based on X-ray diffraction analysis in the 1950s, X-ray crystallography has become the primary methodology used to determine the 3D structure of…

Single-particle tracking (SPT) grants unprecedented insight into cellular function at the molecular scale [1]. Throughout the cell, the movement of single-molecules is generally heterogeneous and complex. Hence, there is an imperative to…

Quantitative Methods · Quantitative Biology 2015-06-24 Mohamed El Beheiry , Maxime Dahan , Jean-Baptiste Masson

The three-dimensional structure of proteins plays a crucial role in determining their function. Protein structure prediction methods, like AlphaFold, offer rapid access to a protein structure. However, large protein complexes cannot be…

Biomolecules · Quantitative Biology 2025-03-05 Gabriel Ducrocq , Lukas Grunewald , Sebastian Westenhoff , Fredrik Lindsten

One of the greatest challenges in biophysical models of translation is to identify coding sequences features that affect the rate of translation and therefore the overall protein production in the cell. We propose an analytic method to…

Biological Physics · Physics 2018-03-21 Juraj Szavits-Nossan , Luca Ciandrini , M. Carmen Romano

Protein-ligand scoring is an important step in a structure-based drug design pipeline. Selecting a correct binding pose and predicting the binding affinity of a protein-ligand complex enables effective virtual screening. Machine learning…

Machine Learning · Statistics 2020-10-19 Joshua Hochuli , Alec Helbling , Tamar Skaist , Matthew Ragoza , David Ryan Koes

We developed a novel method based on the Fourier analysis of protein molecular surfaces to speed up the analysis of the vast structural data generated in the post-genomic era. This method computes the power spectrum of surfaces of the…

Quantitative Methods · Quantitative Biology 2015-09-18 C. Sofia Carvalho , Dimitrios Vlachakis , Georgia Tsiliki , Vasileios Megalooikonomou , Sophia Kossida

Single biomolecular imaging using XFEL radiation is an emerging method for protein structure determination using the "diffraction before destruction" method at near atomic resolution. Crucial parameters for such bio-imaging experiments are…

Protein assembly plays an important role throughout all phyla of life, both physiologically and pathologically. In particular, aggregation and polymerization of proteins are key-strategies that regulate cellular function. In recent years,…

Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this…

Contemporary approaches to instance segmentation in cell science use 2D or 3D convolutional networks depending on the experiment and data structures. However, limitations in microscopy systems or efforts to prevent phototoxicity commonly…

Computer Vision and Pattern Recognition · Computer Science 2023-01-27 Christopher Z. Eddy , Austin Naylor , Bo Sun

Recent trends in cell segmentation have shifted towards universal models to handle diverse cell morphologies and imaging modalities. However, for continuously emerging cell types and imaging techniques, these models still require hundreds…

Computer Vision and Pattern Recognition · Computer Science 2024-12-03 Peilin Zhou , Bo Du , Yongchao Xu

The analysis of proteins in the gas phase benefits from detectors that exhibit high efficiency and precise spatial resolution. Although modern secondary electron multipliers already address numerous analytical requirements, new methods are…

We present an effective method for estimating the motion of proteins from the motion of attached probe particles in single-molecule experiments. The framework naturally incorporates Langevin dynamics to compute the most probable trajectory…

Chemical Physics · Physics 2015-05-20 Makito Miyazaki , Takahiro Harada

Improved understanding of charge-transport in single molecules is essential for harnessing the potential of molecules e.g. as circuit components at the ultimate size limit. However, interpretation and analysis of the large, stochastic…

Mesoscale and Nanoscale Physics · Physics 2020-08-06 Nathan D. Bamberger , Jeffrey A. Ivie , Keshaba N. Parida , Dominic V. McGrath , Oliver L. A. Monti

We present a weakly supervised deep learning method to perform instance segmentation of cells present in microscopy images. Annotation of biomedical images in the lab can be scarce, incomplete, and inaccurate. This is of concern when…

Computer Vision and Pattern Recognition · Computer Science 2019-08-28 Fidel A. Guerrero-Peña , Pedro D. Marrero Fernandez , Tsang Ing Ren , Alexandre Cunha

We have combined transmission speckle photography and machine learning for direct classification and recognition of milk fat content classes. Our aim was hinged on the fact that parameters of scattering particles (and the dispersion medium)…

Computer Vision and Pattern Recognition · Computer Science 2023-07-31 Kwasi Nyandey , Daniel Jakubczyk

Single-cell technologies enable comprehensive profiling of diverse immune cell-types through the measurement of multiple genes or proteins per individual cell. In order to translate immune signatures assayed from blood or tissue into…

Machine Learning · Computer Science 2024-11-26 Chi-Jane Chen , Haidong Yi , Natalie Stanley
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