Results 101 to 110 of about 20,004,569 (303)

Excited-State Deactivation Mechanism of 3,5-bis(2-hydroxyphenyl)‑1H‑1,2,4-triazole: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

, 2022
3,5-bis­(2-Hydroxyphenyl)-1H-1,2,4-triazole (bis-HPTA) has attracted wide attention due to the important application in the detection of microorganisms and insecticidal activity.
Ganglong Cui (1329708), Shu-Hua Xia (1408402), Ling-Ya Peng (11009383), Xiaohang Chen (4470766), Jiahui Wu (638157)   +4 more
core   +1 more source

A new flow chip in combination with multiphoton microscopy as a protocol for longitudinal 3D imaging of tissue calcification under shear stress

FEBS Open Bio, EarlyView.
Miniaturized flow chip platform enabling continuous perfusion and longitudinal multiphoton 3D imaging of vascular smooth muscle cell constructs under physiological flow. Brightfield imaging guides region selection, while CellTracker Green and mRuby‐labeled fetuin‐A visualize cells and mineral deposition, respectively. Magnesium supplementation markedly
Vytautas Kučikas, Aaron D. Morgan, Ignas Čiurlionis, Christian Böhm, Stefan Jockenhövel, Willi Jahnen‐Dechent, Marc A. M. J. van Zandvoort   +6 more
wiley   +1 more source

Excited-state dynamics with machine learning

, 2022
International audienceThis chapter will briefly introduce how machine learning can assist excited-state dynamics. We start with an overview of two traditional excited-state dynamics, a two-state system-bath approach in full quantum dynamics and the ...
Barbatti, Mario, Ullah, Arif, Dral, Pavlo, Zhang, Lina, Pinheiro Jr, Max   +4 more
core   +1 more source

Optimizing photoexcitation conditions for time‐resolved X‐ray solution scattering experiments

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering (TR‐XSS) is a powerful technique to visualize how proteins change their structure in real time after light activation. Selecting the right laser photoexcitation conditions—fluence, excitation geometry, and sample refresh rate—is critical to maximize the experimental signal while avoiding unwanted side effects ...
Matteo Levantino
wiley   +1 more source

Preparing initial conditions for excited-state dynamics in solvated systems [PDF]

Performing excited-state dynamics or computing spectra on solvated systems requires sampling the ground state to generate initial conditions. Initial conditions (or snapshots for spectra) are typically produced by QM/MM Boltzmann sampling (following MM ...
Ethan, Curtis, Chey, Jones, Todd, Martinez   +2 more
core   +2 more sources

Structural studies and functional engineering of NanX: an anhydro‐sialic acid transporter from Escherichia coli

FEBS Open Bio, EarlyView.
Biophysical characterisation shows that NanX, a membrane transport protein from the major facilitator superfamily (MFS), forms both monomers and dimers after purification. AlphaFold modelling and substrate docking provide information on residues likely involved in substrate recognition for NanX and another MFS member, NanT.
Michael C. Newton‐Vesty, Kelsi R. Hall, Zachary D. Tillett, Liam S. Turk, James S. Davies, Michael J. Currie, Hamish G. Brown, Sepideh Valimehr, Peter D. Mace, Andrew E. Whitten, Santosh Panjikar, Eric Hanssen, Rachel A. North, Renwick C.J. Dobson   +13 more
wiley   +1 more source

Time-Resolved Circular Dichroism in Molecules: Experimental and Theoretical Advances

Molecules
Following changes in chirality can give access to relevant information on the function or reactivity of molecular systems. Time-resolved circular dichroism (TRCD) spectroscopy proves to be a valid tool to achieve this goal.
Marta Monti, Leonardo Biancorosso, Emanuele Coccia   +2 more
doaj   +1 more source

Probing the origin of fluorescence quenching of a graphene-porphyrin hybrid material

EPJ Web of Conferences, 2013
We report transient absorption spectroscopic studies on the hybrid material composed of porphyrin molecules covalently attached to graphene for investigating the mechanism underlying the reported fluorescence quenching of porphyrin in the hybrid [1 ...
Huijser Annemarie, Herek Jennifer L., Browne Wesley R., Feringa Ben L., Zhang Xiaoyan, Sharma Divya   +5 more
doaj   +1 more source

Purification and preparation of Marchantia polymorpha Auxin Response Factor 2 for phase separation studies

FEBS Open Bio, EarlyView.
We describe detailed protocols for the purification and preparation of Marchantia polymorpha Auxin Response Factor 2 (MpARF2). This protein is fused to an MBP solubility tag and an mNG fluorescent tag and is purified from Escherichia coli. The presented procedures make it possible to study MpARF2 assemblies, which could arise from phase separation ...
Bas Janssen, Robin Romein, Willy A. M. van den Berg, Simon Lindhoud, Jan Willem Borst, Carlo P. M. van Mierlo   +5 more
wiley   +1 more source

Excited state dynamics in solid state systems investigated by ultrafast spectroscopies in the visible and terahertz regimes

, 2022
Gundlach, LarsUltrafast spectroscopies on the femtosecond timescale are well suited to study electronic dynamics and coupling between quasiparticles in condensed matter systems.
Avenoso, Joseph P.
core   +1 more source