Results 141 to 150 of about 24,701,591 (295)

Recent Advances in Real-Time Time-Dependent Density Functional Theory Simulations of Plasmonic Nanostructures and Plasmonic Photocatalysis. [PDF]

ACS Nanosci Au, 2023
Herring CJ, Montemore MM.
europepmc   +1 more source

Multinucleon transfer with time-dependent covariant density functional theory

The microscopic framework of time-dependent covariant density functional theory is applied to study mult inucleon transfer reactions with transfer probabilities calculated using the particle number projection method.
Zhang, D. D., Vretenar, Dario, Nikšić, Tamara, Meng, J., Zhao, P. W.   +4 more
core   +1 more source

Paclitaxel induces NM2‐dependent cellular contraction through GEF‐H1 dissociation from microtubules and RhoA/ROCK activation in cancer cells

Molecular Oncology, EarlyView.
Taxanes are widely used chemotherapeutics whose effects on cellular mechanics remain poorly understood. We show that paclitaxel induces rapid cellular contraction by promoting GEF‐H1 dissociation from microtubules and non‐muscle myosin II activation through RhoA/ROCK.
Gloria Asensio‐Juárez, Rafael Pérez‐Díaz, Hugo Ramos‐Solano, Marina Garrido‐Casado, Vanessa C. Talayero, Miguel Vicente‐Manzanares   +5 more
wiley   +1 more source

Combining Time-Dependent Density Functional Theory and the ΔSCF Approach for Accurate Core-Electron Spectra. [PDF]

J Chem Theory Comput, 2022
Annegarn M, Kahk JM, Lischner J.
europepmc   +1 more source

Quantum fluid density functional theory of time-dependent processes

, 1998
A quantum fluid density functional theory has been developed through an amalgamation of the quantum fluid dynamics and the time-dependent density functional theory. It is used in studying typical time-dependent processes like ion-atom collisions and atom-
Chattaraj, P. K., Poddar, A., Sengupta, S.   +2 more
core   +1 more source

SPHINX31 acts as a SRPK1 inhibitor targeting the ATR/DNA‐PKcs/CHK1 replicative checkpoint to inhibit cell growth in non‐small cell lung cancer

Molecular Oncology, EarlyView.
The kinase SRPK1 directly interacts with the protein TOPBP1 and regulates the pre‐mRNA splicing of WIZ thereby contributing to the activation of the ATR/CHK1 replicative checkpoint in response to replicative stress. This allows cancer cells' genomic stability and survival.
Amani Shreim, Aurelie Genoux, Nadiia Zubchuk, Haoyang Zheng, Perla Salameh, Theo Ziegelmeyer, Fabien Dalonneau, Margot Rouchette, Christiane Oddou, Simona Miron, Helene Polveche, Adiilah Mamode Cassim, Carmen Garrido, Eleni Nikolakaki, Didier Auboeuf, Tao Jia, Sophie Zinn‐Justin, Beatrice Eymin   +17 more
wiley   +1 more source

Optimization of density fitting auxiliary Slater-type basis functions for time-dependent density functional theory. [PDF]

J Comput Chem, 2022
Medves M, Fronzoni G, Stener M.
europepmc   +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

Redox‐Dependent Luminescence in a Pentavalent Uranyl Complex

ChemistryEurope
The chemistry of pentavalent uranyl is of high interest due to the ion's central role as an intermediate in nuclear separations. However, due to the instability of [UO2]+, little is known about its electronic structure. The synthesis and characterization
Leyla R. Valerio, Asmita Sen, William W. Brennessel, Carsten Milsmann, Jochen Autschbach, Ellen M. Matson   +5 more
doaj   +1 more source

State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin-Orbit Coupling: Benchmark and Perspectives. [PDF]

JACS Au, 2023
Liao C, Kasper JM, Jenkins AJ, Yang P, Batista ER, Frisch MJ, Li X.   +6 more
europepmc   +1 more source