Results 41 to 50 of about 10,775,451 (214)

Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization

Scientific Reports
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of most relevant chemical processes is, however, unfeasible.
Marco Antonio Barroca, Tanvi P. Gujarati, Vidushi Sharma, Rodrigo Neumann Barros Ferreira, Young-Hye Na, Maxwell Giammona, Antonio Mezzacapo, Benjamin Wunsch, Mathias B. Steiner   +8 more
doaj   +1 more source

Article Establishment of the structure of hydrate-solvate complexes of iodine extracted from model aqueous solutions in the system I2 – NaCl – Н2О – tributylphosphate /isooctane [PDF]

Известия Саратовского университета. Новая серия: Серия Химия. Биология. Экология
The equilibrium parameters of the extraction of iodine from aqueous model solutions of various compositions have been determined and the infl uence of the background mineralization of the raffi nate has been revealed.
ponomareva, polina Александровна, Peshkov, Sergey Алексеевич   +1 more
doaj   +1 more source

Invisible but not inaccessible—Revealing transient oligomers formed by intrinsically disordered proteins with solution NMR and complementary methods

FEBS Letters, EarlyView.
Transient oligomers formed by intrinsically disordered proteins may be ‘invisible’ to direct detection yet remain accessible to solution NMR through equilibrium‐exchange measurements and pressure‐jump experiments. Complementary methods report on mass, stoichiometry, selected distance distributions, morphology, and internal packing.
Martin D. Gelenter, Ad Bax
wiley   +1 more source

Modeling and simulating chemical reactions [PDF]

, 2008
Many students are familiar with the idea of modeling chemical reactions in terms of ordinary differential equations. However, these deterministic reaction rate equations are really a certain large-scale limit of a sequence of finer-scale probabilistic ...
Higham, Desmond J.
core   +4 more sources

Computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids

Современная наука и инновации
As part of this work, a computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids was carried out in order to determine the optimal stabilizer for Mg3(PO4)2 nanoparticles.
A. A. Blinova, M. A. Pirogov, I. M. Shevchenko, P. S. Leontev, D. D. Filippov, E. S. Kuznetsov   +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

Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-1 [PDF]

Pharmacophore, 2021
Veronika Viktorovna Mishununa, Mansur Musaevich Chapanov, Kamilla Imranovna Gakaeva, Madina Beslanovna Tsoroeva, Salima Alberdovna Kazanova, Mariya Igorevna Gorlova, Anastasiya Aleksandrovna Blinova, Anna Aleksandrovna Remizova, Alexey Alekseevich Gvozdenko, Alexey Borisovich Golik, Daniil Remizov, Artem Evgenevich Mishvelov, Marina Petrovna Marinicheva, Sergey Nikolaevich Povetkin, Egor Leonidovich Demchenkov   +14 more
openaire   +1 more source

Investigation of the process of stabilization of cobalt (II, III) oxide nanoparticles with alkyldimethylbenzylammonium chloride

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this work, samples of cobalt (II, III) oxide nanoparticles stabilized with alkyldimethylbenzylammonium chloride were obtained by chemical precipitation in an aqueous medium.
D.D. Filippov, A.A. Nagdalyan, A.V. Blinov, Z.A. Rekhman, A.B. Golik, M.A. Pirogov, D.B. Golik   +6 more
doaj   +1 more source

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

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