MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography

MTB Clabbers, S Holmes, TW Muusse… - Nature …, 2021 - nature.com
MyD88 and MAL are Toll-like receptor (TLR) adaptors that signal to induce pro-inflammatory
cytokine production. We previously observed that the TIR domain of MAL (MALTIR) forms …

Crystallization of Flexible Chains of Tangent Hard Spheres under Full Confinement

PM Ramos, M Herranz… - The Journal of …, 2022 - ACS Publications
We present results from extensive Monte Carlo simulations on the crystallization of athermal
polymers under full confinement. Polymers are represented as freely jointed chains of …

Simu-D: A simulator-descriptor suite for polymer-based systems under extreme conditions

M Herranz, D Martínez-Fernández, PM Ramos… - International journal of …, 2021 - mdpi.com
We present Simu-D, a software suite for the simulation and successive identification of local
structures of atomistic systems, based on polymers, under extreme conditions, in the bulk, on …

Identification of local structure in 2-d and 3-d atomic systems through crystallographic analysis

PM Ramos, M Herranz, K Foteinopoulou… - Crystals, 2020 - mdpi.com
In the present work, we revise and extend the Characteristic Crystallographic Element (CCE)
norm, an algorithm used to simultaneously detect radial and orientational similarity of …

Automation of liquid crystal phase analysis for SAXS, including the rapid production of novel phase diagrams for SDS–water–PIL systems

S Paporakis, J Binns, D Yalcin… - The Journal of …, 2023 - pubs.aip.org
Lyotropic liquid crystal phases (LCPs) are widely studied for diverse applications, including
protein crystallization and drug delivery. The structure and properties of LCPs vary widely …

Cross-correlation analysis of X-ray photon correlation spectroscopy to extract rotational diffusion coefficients

Z Hu, JJ Donatelli, JA Sethian - Proceedings of the National …, 2021 - National Acad Sciences
Coefficients for translational and rotational diffusion characterize the Brownian motion of
particles. Emerging X-ray photon correlation spectroscopy (XPCS) experiments probe a …

[HTML][HTML] Polarisation and rheology characterisation of monoolein/water liquid crystal dynamical behaviour during high-viscosity injector extrusion

C Darmanin, F Babayekhorasani, A Formosa… - Journal of Colloid and …, 2024 - Elsevier
Hypothesis The use of monoolein/water mixtures in serial crystallography experiments using
high-viscosity injectors (HVI) results in significant departures from equilibrium behaviour …

[HTML][HTML] Preferred orientation and its effects on intensity-correlation measurements

J Binns, C Darmanin, CM Kewish, SK Pathirannahalge… - IUCrJ, 2022 - ncbi.nlm.nih.gov
Intensity-correlation measurements allow access to nanostructural information on a range of
ordered and disordered materials beyond traditional paircorrelation methods. In real space …

Theoretical Studies of Anisotropic Melting of Ice Induced by Ultrafast Nonthermal Heating

I Dawod, K Patra, S Cardoch… - ACS Physical …, 2024 - ACS Publications
Water and ice are routinely studied with X-rays to reveal their diverse structures and
anomalous properties. We employ a hybrid collisional-radiative/molecular-dynamics method …

[PDF][PDF] A phenomenological model of the X-ray pulse statistics of a high-repetition-rate X-ray free-electron laser

TW Guest, R Bean, R Kammering, G van Riessen… - IUCrJ, 2023 - journals.iucr.org
Many coherent imaging applications that utilize ultrafast X-ray free-electron laser (XFEL)
radiation pulses are highly sensitive to fluctuations in the shot-to-shot statistical properties of …