Results 11 to 20 of about 37,340 (256)

Biodiesel fuel. Part III. Quantum chemical research and simulation of the process

Известия высших учебных заведений: Проблемы энергетики, 2023
THE PURPOSE. The purpose of this work was to use the associated paradigm for a correct quantum-chemical description of non-catalytic and catalytic supercritical fluid processes of transesterification of triglycerides with alcohols and hydrolysis of ...
S. V. Mazanov, F. M. Gumerov, A. I. Kourdioukov, A. R. Gabitova, R. A. Usmanov, L. Kh. Safiullina, Z. I. Zaripov, Yu. A. Shapovalov   +7 more
doaj   +1 more source

The structure of DNA fragments: Quantum-chemical modelling

BBA Advances, 2022
In this review, we analyze and systematize our computational studies of the nucleic acid duplex formations and thermodynamic stability under the different factors of investigation. The proposed structural models of mini-helix contains N nucleobase pairs (N = 3-5); QM structural data suggest that the helical conformations of mini-helix adopt geometrical
Leonid Gorb, Oleg V. Shishkin, Tetiana Zubatiuk   +2 more
openaire   +3 more sources

New Nanosized Systems Doxorubicin—Amphiphilic Copolymers of N-Vinylpyrrolidone and (Di)methacrylates with Antitumor Activity

Pharmaceutics, 2022
Nanosized systems of DOX with antitumor activity on the base of micelle-like particles of amphiphilic thermosensitive copolymers of N-vinylpyrrolidone (VP) with triethylene glycol dimethacrylate (TEGDM), and N-vinylpyrrolidone and methacrylic acid (MAA ...
Svetlana V. Kurmaz, Vladislav M. Ignatiev, Nina S. Emel’yanova, Vladimir A. Kurmaz, Dmitry V. Konev, Anastasiya A. Balakina, Alexey A. Terentyev   +6 more
doaj   +1 more source

Determination of the optimal configuration of the molecular system «manganese silicate nanoparticles-an essential amino acid»

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles - essential amino acid» was determined using quantum chemical simulation.
A.A. Blinova, E.S. Kastarnova, M.A. Pirogov, E.S. Kuznetsov, P.S. Leontiev, D.D. Filippov   +5 more
doaj   +1 more source

Modelling of conformational change within photosynthetic reaction center of Rb. sphaeroides bacteria [PDF]

Компьютерные исследования и моделирование, 2009
A possible conformational change, which accompanies electron tranport in Rb. sphaeroides photosynthetic reaction center (RC), was studied using quantum-chemical approach.
P. A. Mamonov, P. M. Krasilnikov, P. P. Knox, Andrei B. Rubin   +3 more
doaj   +1 more source

Computer quantum-chemical modeling of the interaction of selenium nanoparticles with quaternary ammonium compounds

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
In this paper, a computer quantum-chemical simulation of the interaction of selenium nanoparticles with quaternary ammonium compounds was carried out, in which models of molecular complexes, electron density distribution, as well as higher populated and ...
A.V. Blinov, M.A. Pirogov, A.A. Gvozdenko, A.B. Golik, Z.A. Rekhman, M.A. Kolodkin, D.D. Filippov   +6 more
doaj   +1 more source

Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry

Nanomaterials, 2020
For a few years now, quantum chemical modeling of materials has experienced a tremendous boost due to the increasing computational power [...]
Jelle Vekeman, Frederik Tielens
doaj   +1 more source

Quantum Chemical GA-MLR, Cluster Model, and Conceptual DFT Descriptors Studies on the Binding Interaction of Estrogen Receptor Alpha with Endocrine Disrupting Chemicals

Crystals, 2023
In the present study, the predication of the binding affinity (log RBA) of estrogen receptor alpha with three categories of environmental endocrine disrupting chemicals (EDCs), namely, PCB, phenol, and DDT, is performed by the quantum chemical genetic ...
Shu-Chun Chi, Hsing-Cheng Hsi, Chia-Ming Chang   +2 more
doaj   +1 more source

QUANTUM-CHEMICAL SIMULATION OF THE INTERACTION OF AMINO ACIDS WITH CALCIUM CARBONATE

Современная наука и инновации, 2023
This article presents the results of quantum chemical modeling of the interaction of the CO32-anion with a number of proteinogenic amino acids to identify the most energetically advantageous system and further compare with the results of a laboratory ...
D. M. Remizov, A. A. Blinova, M. A. Pirogov, D. G. Maglakelidze, P. S. Leontiev   +4 more
doaj   +1 more source

“Why and How it Works”: The Development of Hypervalent Iodine Reagents as an Illustration for the Collaboration of Chemical Synthesis with Modeling and Simulation

CHIMIA, 2014
Much of the focus of quantum chemical modeling and simulation is on understanding chemical phenomena and in assisting experiment to further improve and develop the respective chemistry.
Hans Peter Lüthi, Antonio Togni
doaj   +1 more source