Results 51 to 60 of about 4,458,384 (285)

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

When Do Quantum Mechanical Descriptors Help Graph Neural Networks Predict Chemical Properties? [PDF]

Deep graph neural networks are extensively utilized to predict chemical reactivity and molecular properties. However, because of the complexity of chemical space, such models often have difficulty extrapolating beyond the chemistry contained in the ...
Haoyang, Wu, Angiras, Menon, Shih-Cheng, Li, Kevin, Spiekermann, Yi-Pei, Li, William, Green   +5 more
core   +2 more sources

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 Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors

Liquids
A new method, based on quantum chemical calculations, is proposed for the thermodynamically consistent reformulation of QSPR-type Linear Free-Energy Relationship (LFER) models.
Costas Panayiotou
doaj   +1 more source

Quantum information descriptors in position and momentum spaces [PDF]

, 2015
The resultant measures of the entropy/information content in complex elec- tronic states are discussed in the canonical position and momentum representations of molecular quantum mechanics. The nonclassical (phase/current) supplements of the classical
Roman F. Nalewajski, Nalewajski, Roman
core   +1 more source

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

Corrosion inhibitor potential of four phenyltetrazoles derivatives using density functional theory and quantitative structure-activity relationships approach

Journal of Applied Sciences and Environmental Management, 2019
The corrosion inhibition potential of four phenyltetrazole derivatives (M1- 4) were investigated by theoretical methods. The efficiency of corrosion inhibitors depends on many quantum chemical descriptors: chemical hardness, softness, electronegativity,
B.T. Ogunyemi, I.A. Adejoro
doaj   +1 more source

Keywords given by authors of scientific articles in database descriptors [PDF]

, 2007
This paper analyses the keywords given by authors of scientific articles and the descriptors assigned to the articles in order to ascertain the presence of the keywords in the descriptors.
Alonso-Arroyo, Adolfo, Gil-Leiva, Isidoro   +1 more
core   +2 more sources

Nanotechnology and molecular cytogenetics: the future has not yet arrived [PDF]

, 2010
Quantum dots (QDs) are a novel class of inorganic fluorochromes composed of nanometer-scale crystals made of a semiconductor material. They are resistant to photo-bleaching, have narrow excitation and emission wavelengths that can be controlled by ...
Ioannou, Dimitris, Griffin, Darren K.
core   +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