Results 51 to 60 of about 8,513,580 (281)

QUANTUM CHEMICAL MODELING OF THE TYPE OF COORDINATION OF MANGANESE WITH VITAMIN B2 AND ESSENTIAL AMINO ACIDS

Современная наука и инновации, 2023
Within the framework of this study, quantum chemical modeling of the type of coordination of manganese with vitamin B2 and essential amino acids was carried out. The interaction of manganese with amino acids was carried out through the carboxyl group and
A. A. Gvozdenko, M. A. Pirogov, A. V. Blinov, Al. B. Golik, A. A. Yakovenko, A. A. Blinova   +5 more
doaj   +1 more source

Polarization‐resolved femtosecond Vis/IR spectroscopy tailored for resolving weak signals in biological samples using minimal sample volume

FEBS Open Bio, EarlyView.
Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley   +1 more source

Chemical bonding in the quantum and classical models

Salud, Ciencia y Tecnología - Serie de Conferencias
Many questions arise when writing reaction mechanisms, and therefore require answers for which the molecular formulas of the different species, reagents or intermediates, conform to the rules of classical and quantum models for the construction of different species, and show single, double or triple bonds, non-bonding doublets, electron vacancies and ...
Lahbib Abbas, Lahcen Bih, Abdessamad Mezdar Abdessamad Mezdar, Khalid Sellam, Ilyas Jalafi, Zahra Ramzi   +5 more
openaire   +2 more sources

Chemical Compass Model for Avian Magnetoreception as a Quantum Coherent Device [PDF]

Physical Review Letters, 2013
It is known that more than 50 species use the Earth's magnetic field for orientation and navigation. Intensive studies particularly behavior experiments with birds, provide support for a chemical compass based on magnetically sensitive free radical reactions as a source of this sense.
Cai, Jianming, Plenio, Martin B.
openaire   +3 more sources

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Stereodynamics of chemical reactions: quasi-classical, quantum and mixed quantum-classical theories

, 2012
In this review, some benchmark works by Han and coworkers on the stereodynamics of typical chemical reactions, triatomic reactions H + D-2, Cl + H-2 and O + H-2 and polyatomic reaction Cl+CH4/CD4, are presented by using the quasi-classical, quantum and ...
Zhao, Guangjiu, 赵广久, Xu, Wenwu
core   +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

Structure, Thermal Properties and Proton Conductivity of the Sulfonated Polyphenylquinoxalines

Membranes, 2022
This paper briefly reviews the results of scientific research on the proton conductivity of sulfonated polyphenylquinoxalines. Synthesis, structure (IR spectroscopy, SEM, quantum-chemical modeling, molecular weight distribution), moisture capacity ...
Anna V. Pisareva, Nataliya M. Belomoina, Elena G. Bulycheva, Mikhail M. Ilyin, Evgeniya Y. Postnova, Rostislav V. Pisarev, Tatiana S. Zyubina, Alexander S. Zyubin, Alexander I. Karelin, Yury A. Dobrovolsky   +9 more
doaj   +1 more source

Refinement of amino‐acid conformation vs. difference density maps in time‐resolved serial femtosecond crystallography data analysis

FEBS Open Bio, EarlyView.
The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong, Yuhei Hosokawa, Lars Oliver Essen, Manuel Maestre‐Reyna   +3 more
wiley   +1 more source

Accelerating reaction rate predictions: a machine learning approach using a novel quantum chemical property for nucleophilic aromatic substitutions

Machine Learning: Science and Technology
Accurately predicting reaction rate coefficients is crucial for various chemical engineering tasks, such as kinetic modeling and drug synthesis planning. Traditional methods like group additivity and rate rules have limitations, prompting the exploration
Lowie Tomme, István Lengyel, Florence H Vermeire, Christian V Stevens, Kevin M Van Geem   +4 more
doaj   +1 more source