Results 51 to 60 of about 40,239 (260)

Quantum chemical modeling of electrochromism of tungsten oxide films

The Journal of Chemical Physics, 2006
A cluster model is proposed to describe the excitations in solid tungsten oxide. The density-functional theory approach is used to calculate the ground-state electronic structure of the model cluster and its optimum geometry; subsequently, time-dependent density-functional theory calculations are performed to obtain the oscillator strengths and ...
Brocławik, Ewa, Góra, Artur, Liguzinski, P., Petelenz, Piotr, Witek, A.   +4 more
openaire   +3 more sources

Heterotropic regulation and negative homotropic cooperativity

FEBS Open Bio, EarlyView.
We identified a structural module common to some proteins that couple negative cooperativity with heterotropic regulation, two features that rarely coexist. These proteins are ring‐like and present an ordered asymmetry whereby noncontacting subunits are symmetric, and their tertiary structure differs from that of contacting subunits.
Veronica Morea, Francesco Angelucci, Federica Arnesano, Gianmarco Pascarella, Patrizio Di Micco, Andrea Bellelli   +5 more
wiley   +1 more source

The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out.
A. V. Blinov, A. A. Gvozdenko, A. B. Golik, M. A. Kolodkin, M. A. Pirogov   +4 more
doaj   +1 more source

Comparative assessment of crystallographic and cryo‐EM models in the Protein Data Bank

FEBS Open Bio, EarlyView.
Raw data obtained by X‐ray crystallography or cryo‐EM result in experimental maps, ultimately fitted by atomic models. Although the physical principles are different, the final results can be viewed, compared, and evaluated in the same way. With cryogenic electron microscopy (cryo‐EM) on track to surpass X‐ray crystallography as the preferred method ...
Alexander Wlodawer, Pawel Rubach, Zbigniew Dauter, Wojciech Dec, Dariusz Brzezinski, Marta Kulik, Wladek Minor, Mariusz Jaskolski   +7 more
wiley   +1 more source

Quantum Horizons in Cancer Radiotherapy: Integrating DNA Damage Modeling, Radiobiology, and Emerging Treatment Technologies

Applied Sciences
Purpose: Marking the one hundredth anniversary of quantum mechanics in 2025, quantum science has become foundational for the development of contemporary technologies, enabling advances in sensing, imaging, computing, and materials engineering.
Otilija Keta, Konstantinos Chatzipapas, Milos Dordevic   +2 more
doaj   +1 more source

Quantum‐chemical modeling of squaric acid ferroelectric behavior

International Journal of Quantum Chemistry, 2010
AbstractThe properties of layered 2d‐ferroelectric and at the same time 3d‐antiferroelectric materials H2C4O4/D2C4O4 are studied by quantum‐chemical approach using pseudospin formalism in frames of Ising‐type model Hamiltonian with tunneling terms.
Dolin S.P., Levin A.A., Mikhailova T.Yu., Solin M.V., Zinova N.V.   +4 more
openaire   +3 more sources

Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1

FEBS Open Bio, EarlyView.
The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn, Artur Osyczka, Marcin Sarewicz   +2 more
wiley   +1 more source

Selective elimination of quiescent cancer cells by dequalinium chloride via ROS‐mediated ferroptosis

FEBS Open Bio, EarlyView.
Dequalinium chloride (DQ) selectively eliminates quiescent cancer cells (QCCs) by amplifying mitochondrial ROS. QCCs exhibit elevated basal ROS and limited redox‐buffering capacity, making them vulnerable to further ROS increases. DQ‐induced ROS exceeds the tolerance threshold, triggering lipid peroxidation and ferroptosis, whereas proliferating cells ...
Kotaro Miyamoto, Shiori Sakai, Minori Endo, Terigele, Mizuho Niibori, Taiki Morita, Yu Goto, Arisa Yoshida, Tomohiro Tanaka, Ning Lin, Takahiro Kuchimaru, Hiroyuki Nakamura, Masahiro Inoue, Shinae Kizaka‐Kondoh, Tetsuya Kadonosono   +14 more
wiley   +1 more source

Molecular dynamics simulations addressing atomic-scale core issues in chemical mechanical polishing and post-CMP cleaning: A concise review

Friction
Chemical mechanical polishing (CMP) and post-CMP cleaning are critical steps in the current semiconductor manufacturing process. These processes require ensuring atomic-scale flatness and complete removal of contaminants.
Lifei Zhang, Ming Ji, Xinchun Lu
doaj   +1 more source

Using fluorescence fluctuation spectroscopy to quantify molecular dynamics within cells

FEBS Open Bio, EarlyView.
Microscopy techniques like fluorescence correlation spectroscopy (FCS) and number and brightness analysis (N&B) allow to quantify concentrations, diffusion rates, and oligomerization of fluorescently labeled molecules in the living cell. In this protocol the principles of how to set up these types of experiments are described including calibration ...
Mark A. Hink
wiley   +1 more source