Results 41 to 50 of about 1,362 (126)
AI‐Physics‐Experiment Trinity for Integrated Protein Dynamics Modeling
Advanced Science, EarlyView.This review unites experiments, physics‐based simulations, and AI as a synergistic triad for protein dynamics modeling. It highlights integrative strategies, resolves sampling and forcefield bottlenecks, and outlines challenges and future directions for accurate, interpretable conformational ensemble prediction.
Chen Shi +4 more
wiley +1 more source
EcoEnergy, EarlyView.An overview of grain boundary engineering in the field of electrocatalysis. ABSTRACT Key electrocatalytic reactions such as HER, OER, ORR, CO2RR, and NRR offer promising routes for storing renewable energy as chemical fuels. However, their widespread application is constrained due to the lack of highly active and stable catalysts. Grain boundaries (GBs)
Jingyu Gao +8 more
wiley +1 more source
Journal of the Chinese Chemical Society, EarlyView.While X‐ray crystallography has been the primary method for determining the structures of metalloproteins, cryoEM has taken over this role, illustrated by [4Fe4S]‐cluster containing proteins deposited in the Protein Data Bank. What will be the role for X‐ray crystallography as cryoEM and machine learning methods dominate the initial structural analysis?
Douglas C. Rees
wiley +1 more source
SPIND: a reference-based auto-indexing algorithm for sparse serial crystallography data
IUCrJ, 2019 SPIND (sparse-pattern indexing) is an auto-indexing algorithm for sparse snapshot diffraction patterns (`stills') that requires the positions of only five Bragg peaks in a single pattern, when provided with unit-cell parameters.
Chufeng Li +5 more
doaj +1 more source
Experiencing 50 Years of Synergistic Development in Structural Biology and Enzymology
Journal of the Chinese Chemical Society, EarlyView.Picture of Sunney Chan with Academia Sinica (AS) President James C. Liao and three Vice Presidents: Shin‐Kun Peng (left one), Tang K. Tang (right one), and Mei‐Yin Chou (right 2), taken at the annual Chinese New Year's Banquet of AS, February 7, 2025. This was likely Sunney's last appearance in formal activities of AS.
Ming‐Daw Tsai
wiley +1 more source
A novel inert crystal delivery medium for serial femtosecond crystallography
IUCrJ, 2015 Serial femtosecond crystallography (SFX) has opened a new era in crystallography by permitting nearly damage-free, room-temperature structure determination of challenging proteins such as membrane proteins.
Chelsie E. Conrad +23 more
doaj +1 more source
Quantum State‐Resolved Photodissociation Dynamics Study of Transition‐Metal Carbonyl and Nitrosyl
The Chemical Record, EarlyView.State‐resolved scattering measurements provide experimental visualization of nuclear motions in reacting molecules. Carbonyls and nitrosyls are typical ligands in most of the transition‐metal complexes, which undergo dissociation upon visible and ultraviolet photoexcitation.
Keigo Nagamori +2 more
wiley +1 more source
Demonstration of femtosecond X-ray pump X-ray probe diffraction on protein crystals
Structural Dynamics, 2018 The development of X-ray free-electron lasers (XFELs) has opened the possibility to investigate the ultrafast dynamics of biomacromolecules using X-ray diffraction.
Nadia L. Opara +19 more
doaj +1 more source
Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses
Nature Communications, 2020 The local X-ray-induced dynamics that occur in protein crystals during serial femtosecond crystallography (SFX) measurements at XFELs are not well understood.
Karol Nass +25 more
doaj +1 more source
Liquid jet capabilities for ultrafast chemistry at the SwissFEL Alvra instrument
Journal of Synchrotron Radiation, EarlyView.The technical aspects of the Alvra endstation are outlined and its scientific capabilities are demonstrated with commissioning results obtained during the early years of SwissFEL's operation.The Alvra experimental station at the Swiss X‐ray free‐electron laser, SwissFEL, investigates ultrafast dynamics in chemical and biological systems using X‐ray ...
Claudio Cirelli +9 more
wiley +1 more source