Results 91 to 100 of about 20,004,569 (303)

Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learning

npj Computational Materials
We present a robust protocol for affordable learning of electronic states to accelerate photophysical and photochemical molecular simulations. The protocol solves several issues precluding the widespread use of machine learning (ML) in excited-state ...
Mikołaj Martyka, Lina Zhang, Fuchun Ge, Yi-Fan Hou, Joanna Jankowska, Mario Barbatti, Pavlo O. Dral   +6 more
doaj   +1 more source

Single‐molecule DNA flow‐stretch assays for high‐throughput DNA–protein interaction studies

FEBS Open Bio, EarlyView.
We describe an optimised single‐molecule DNA flow‐stretch assay that visualises DNA–protein interactions in real time. Linear DNA fragments are tethered to a surface and stretched by buffer flow for fluorescence imaging. Using λ and φX174 DNA, this protocol enhances reproducibility and accessibility, providing a versatile approach for studying diverse ...
Ayush Kumar Ganguli, Mohammad Nour Alsamsam, Ugnė Bagdonaitė, Van Truc Vu, Chun‐Jen Huang, Polina Kuzhir, Mindaugas Zaremba, Aurimas Kopūstas, Marijonas Tutkus   +8 more
wiley   +1 more source

Excited-State Dynamics of 2,2′-Bipyridine Moieties Embedded in the Framework of Periodic Mesoporous Organosilica

, 2019
We investigate the excited-state dynamics of 2,2′-bipyridine (BPy) moieties in a framework of BPy-bridged periodic mesoporous organosilica (BPy-PMO), which is a unique solid chelating ligand that has densely and regularly arranged BPy units that are ...
Ken-ichi Yamanaka (1811623), Yoshifumi Maegawa (1835425), Shinji Inagaki (1811632), Shinji Inagaki, Yuri Yamada (1835419), Ken-ichi Yamanaka, Yoshifumi Maegawa, Yuri Yamada   +7 more
core   +1 more source

Tailoring the Dynamics of Excited‐State Charge Transfer through Conformational Engineering to Improve Second Near‐Infrared Fluorescence for High‐Resolution Osteosarcoma Imaging

Small Structures
The dynamics of excited‐state charge transfer (CT) in second near‐infrared (NIR‐II) fluorophore proceeds with conformational change that govern fluorescence.
Minghui Li, Guojing Chen, Mingxuan Jia, Jie Zhang, Xiaofei Miao, Weiyun Yao, Yibo Fan, Yajie Lu, Xin Xiao, Quli Fan, Wenbo Hu, Jing Li   +11 more
doaj   +1 more source

Anti-Stokes resonant x-ray Raman scattering for atom specific and excited state selective dynamics

New Journal of Physics, 2016
Ultrafast electronic and structural dynamics of matter govern rate and selectivity of chemical reactions, as well as phase transitions and efficient switching in functional materials.
Kristjan Kunnus, Ida Josefsson, Ivan Rajkovic, Simon Schreck, Wilson Quevedo, Martin Beye, Sebastian Grübel, Mirko Scholz, Dennis Nordlund, Wenkai Zhang, Robert W Hartsock, Kelly J Gaffney, William F Schlotter, Joshua J Turner, Brian Kennedy, Franz Hennies, Simone Techert, Philippe Wernet, Michael Odelius, Alexander Föhlisch   +19 more
doaj   +1 more source

Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data

FEBS Open Bio, EarlyView.
This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill, Yelyzaveta Pulnova, Elke De Zitter, Helen M. Ginn, Briony A. Yorke   +4 more
wiley   +1 more source

RoundMi: A quantitative method to analyze mitochondrial morphology in mitotic cells

FEBS Open Bio, EarlyView.
RoundMi is a workflow for rapid analysis of mitochondrial morphology in mitotic cells. By combining adaptive preprocessing with automated segmentation and quantification, it enables accurate measurements from single focal plane images, reducing acquisition time and computational demands while remaining compatible with high‐throughput fixed and live ...
Elmira Parvindokht Bararpour, Christine Volmert, Valentina Piano   +2 more
wiley   +1 more source

Excited-State-Specific Pseudoprojected Coupled-Cluster Theory

We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state.
Harrison Tuckman (16948955), Eric Neuscamman (2878433)   +1 more
core   +1 more source

UiO‐66 metal–organic frameworks in biomedicine: From structural tunability to bioimaging, photodiagnostics, and photodynamic cancer therapy

FEBS Open Bio, EarlyView.
UiO‐66(Zr) metal–organic frameworks are chemically stable, biocompatible, and highly tunable nanomaterials. Their modular structure enables controlled drug delivery, multimodal bioimaging, and light‐activated photodynamic therapy, supporting integrated diagnostic and therapeutic (theranostic) applications in cancer and biomedical research.
Veronika Huntošová, Grigorii Rakhalskii, Miroslav Almáši   +2 more
wiley   +1 more source

Excited-State Dynamics in the RNA Nucleotide Uridine 5′-Monophosphate Investigated Using Femtosecond Broadband Transient Absorption Spectroscopy

, 2019
Damage to RNA from ultraviolet radiation induces chemical modifications to the nucleobases. Unraveling the excited states involved in these reactions is essential; however, investigations aimed at understanding the electronic-energy relaxation pathways ...
Matthew M. Brister, Carlos E. Crespo-Hernández (1269996), Carlos E. Crespo-Hernández, Matthew M. Brister (1368507)   +3 more
core   +1 more source