Derek A. Mendez

Ultrafast X-Rays Capture Retinal Traversing Conical Intersection in Rhodopsin

Thomas D. Grant, Suchithranga M.D.C. Perera, Leslie A. Salas-Estrada, C. Swathi K. Menon et autres

Abstract G-protein-coupled receptors of the Rhodopsin family are crucial medicinal targets, transmitting signals across biomembranes. While light absorption by visual rhodopsin is well studied, its activation via retinal cofactor dynamics remains unclear. Here we use a free-electron laser to show that time-resolved …

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BPS2026 – Time-resolved X-ray scattering explores ultrafast structural changes of visual rhodopsin

C. Swathi K. Menon, Thomas D. Grant, Suchithranga M.D.C. Perera, Leslie A. Salas-Estrada et autres

cctbx.xfel : a suite for processing serial crystallographic data

Aaron S. Brewster, Daniel W. Paley⧓, Asmit Bhowmick, David Moreau et autres

Abstract The cctbx.xfel suite of processing programs and tools allows fast, visual analysis of serial diffraction images from synchrotrons and XFELs. Built on DIALS and cctbx , cctbx.xfel is designed for real-time and post-experiment processing with a fully featured graphical user interface. …

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Laue-DIALS: open-source software for polychromatic X-ray diffraction data

Rick A. Hewitt, Kevin M. Dalton, Derek A. Mendez, Harrison K. Wang et autres

Most X-ray sources are inherently polychromatic. Polychromatic (“pink”) X-rays provide an efficient way to conduct diffraction experiments as many more photons can be used and large regions of reciprocal space can be probed without sample rotation during exposure–ideal conditions for time-resolved applications. …

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Recent Advances in Resonet: Towards Processing of Diffraction Data using Deep Residual Networks

Derek A. Mendez, James M. Holton, Artem Y. Lyubimov, Aina E. Cohen

Real time processing of diffraction can be accomplished by employing machine learning models which often run out-of-the-box on GPU accelerator hardware. The Resonet framework [1] is one demonstration of this currently in use at the Structural and Molecular Biology beamlines at the …

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BPS2025 - Ultrafast membrane protein dynamics with femtosecond time-resolved X-ray solution scattering

C. Swathi K. Menon, Thomas D. Grant, Suchithranga M.D.C. Perera, Letty Leslie Ann A. Salas Estrada et autres

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Leveraging Data Analytics, Business Intelligence, Artificial Intelligence, and Predictive Modeling to Foster Innovation, Strengthen Startups, Mitigate Operational Risks, and Accelerate Economic Growth in the United States

Oladotun Solomon, Fagbenle Emmanuel, Derek A. Mendez

This study investigated the growing influence of data driven technologies specifically Data Analytics (DA), Business Intelligence (BI), Artificial Intelligence (AI), and Predictive Modeling (PM) in fostering innovation, reducing operational risk, and accelerating economic growth within the United States. As economies undergo rapid …

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ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science

Johannes Blaschke, Robert Bolotovsky, Aaron S. Brewster, Jeffrey J. Donatelli et autres

ExaFEL is an HPC-capable X-ray Free Electron Laser (XFEL) data analysis software suite for both Serial Femtosecond Crystallography (SFX) and Single Particle Imaging (SPI) developed in collaboration with the Linac Coherent Lightsource (LCLS), Lawrence Berkeley National Laboratory (LBNL) and Los Alamos National …

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Laue-DIALS: Open-source software for polychromatic x-ray diffraction data

Rick A. Hewitt, Kevin M. Dalton, Derek A. Mendez, Harrison K. Wang et autres

Most x-ray sources are inherently polychromatic. Polychromatic ("pink") x-rays provide an efficient way to conduct diffraction experiments as many more photons can be used and large regions of reciprocal space can be probed without sample rotation during exposure-ideal conditions for time-resolved applications. …

us, gb (code pays fourni par la source)

Laue-DIALS: open-source software for polychromatic X-ray diffraction data

Rick A. Hewitt, Kevin M. Dalton, Derek A. Mendez, Harrison K. Wang et autres

Most X-ray sources are inherently polychromatic. Polychromatic ("pink") X-rays provide an efficient way to conduct diffraction experiments as many more photons can be used and large regions of reciprocal space can be probed without sample rotation during exposure-ideal conditions for time-resolved applications. …

us, gb (code pays fourni par la source)

Real‐time XFEL data analysis at SLAC and NERSC: A trial run of nascent exascale experimental data analysis

Johannes Blaschke, Aaron S. Brewster, Daniel W. Paley⧓, Derek A. Mendez et autres

X-ray scattering experiments using Free Electron Lasers (XFELs) are a powerful tool to determine the molecular structure and function of unknown samples (such as COVID-19 viral proteins). XFEL experiments are a challenge to computing in two ways: i) due to the high …

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Membrane protein dynamics: Insights from femtosecond time-resolved X-ray solution scattering

C. Swathi K. Menon, Thomas D. Grant, Suchithranga M.D.C. Perera, Letty Leslie Ann A. Salas Estrada et autres

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