Results 71 to 80 of about 827,605 (367)

Interaction vesicles as emerging mediators of host‐pathogen molecular crosstalk and their implications for infection dynamics

FEBS Letters, EarlyView.
Interaction extracellular vesicles (iEVs) are hybrid vesicles formed through host‐pathogen communication. They facilitate immune evasion, transfer pathogens' molecules, increase host cell uptake, and enhance virulence. This Perspective article illustrates the multifunctional roles of iEVs and highlights their emerging relevance in infection dynamics ...
Bruna Sabatke, Izadora Volpato Rossi, Marcel I. Ramirez   +2 more
wiley   +1 more source

Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3Z,3’Z)-3,3’-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives

Molecules, 2019
The design and synthesis of functionalized isoindigo compounds by reaction of isoindigo with (S)-glycidyl tosylate, epibromohydrin, 2-(bromomethyl)-1-(arylsulfonyl)aziridine, and 2-(bromomethyl)-1-(alkylsulfonyl)aziridine in the presence of MeONa proceed
Gholamhossein Khalili, Patrick M. McCosker, Timothy Clark, Paul A. Keller   +3 more
doaj   +1 more source

Exact time-dependent density functional theory for impurity models

, 2012
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage.
Baer, Bergfield, Bohr, Bohr, Borda, Boulat, Boulat, Branschädel, Branschädel, Carr, Daley, Dzierzawa, Filyov, Gunnarsson, Karrasch, Koentopp, Li, Lima, Lindsay, Mehta, Mera, Mera, Michael Dzierzawa, Moliner, Perfetto, Peter Schmitteckert, Peter Schwab, Ruggenthaler, Runge, Schenk, Schenk, Schmitteckert, Schmitteckert, Schönhammer, Schönhammer, Stefanucci, Stefanucci, Tokatly, Tröster, Uimonen, van Leeuwen, Verdozzi, White, Wiegmann   +43 more
core   +1 more source

Autoionization in time-dependent density-functional theory [PDF]

Physical Review A, 2016
We compute the exact exchange-correlation potential of the time-dependent density-functional theory (TDDFT) for the correlated process of autoionization. The potential develops barriers which regulate the autoionization rate. TDDFT employing known and practicable exchange-correlation potentials does not capture any autoionization dynamics. Approximate
openaire   +2 more sources

Electron scattering in time-dependent density functional theory [PDF]

The European Physical Journal B, 2018
9 pages, 6 ...
Lionel Lacombe, Kazuyuki Watanabe, Yasumitsu Suzuki, Neepa T. Maitra   +3 more
openaire   +3 more sources

A stepwise emergence of evolution in the RNA world

FEBS Letters, EarlyView.
How did biological evolution emerge from chemical reactions? This perspective proposes a gradual scenario of self‐organization among RNA molecules, where catalytic feedback on random mixtures plays the central role. Short oligomers cross‐ligate, and self‐assembly enables heritable variations. An event of template‐externalization marks the transition to
Philippe Nghe
wiley   +1 more source

Synthesis of environmentally friendly neonicotinoid insecticide with proper functional properties by theoretical methodologies

Ecotoxicology and Environmental Safety, 2023
Modern insecticide substitutes using acetylcholine receptors (nAChR) as biochemical targets, such as neonicotinoid insecticides (NNIs), have been extensively researched.
Yuanyuan Zhao, Hao Yang, Yanbing Chen, Meijin Du, Wenwen Gu, Wenjin Zhao   +5 more
doaj   +1 more source

Effective Maxwell equations from time-dependent density functional theory

, 2010
The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density ...
E, Weinan, Lu, Jianfeng, Yang, Xu
core   +2 more sources

Accelerating excitation energy computation in molecules and solids within linear response time-dependent density functional theory via interpolative separable density fitting decomposition.

Journal of Chemical Theory and Computation, 2020
We present an efficient way to compute the excitation energies in molecules and solids within linear response time-dependent density functional theory (LR-TDDFT).
Wei Hu, Jie Liu, Yingzhou Li, Zijing Ding, Chao Yang, Jinlong Yang   +5 more
semanticscholar   +1 more source

Evolutionary interplay between viruses and R‐loops

FEBS Letters, EarlyView.
Viruses interact with specialized nucleic acid structures called R‐loops to influence host transcription, epigenetic states, latency, and immune evasion. This Perspective examines the roles of R‐loops in viral replication, integration, and silencing, and how viruses co‐opt or avoid these structures.
Zsolt Karányi, Zita Képes, Zoltán Szabó, Eszter Csoma, Lóránt Székvölgyi   +4 more
wiley   +1 more source