Results 21 to 30 of about 8,513,580 (281)

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

Structure and State of Water in Branched N-Vinylpyrrolidone Copolymers as Carriers of a Hydrophilic Biologically Active Compound

Molecules, 2020
Hydrated copolymers of N-vinylpyrrolidone (VP) with triethylene glycol dimethacrylate as a promising platform for biologically active compounds (BAC) were investigated by different physical chemical methods (dynamic light scattering, infrared ...
Svetlana V. Kurmaz, Natalia V. Fadeeva, Vladislav M. Ignat’ev, Vladimir A. Kurmaz, Sergei A. Kurochkin, Nina S. Emel’yanova   +5 more
doaj   +1 more source

Modeling the Energy Landscape of Side Reactions in the Cytochrome bc1 Complex

Frontiers in Chemistry, 2021
Much of the metabolic molecular machinery responsible for energy transduction processes in living organisms revolves around a series of electron and proton transfer processes.
Peter Husen, Ilia A. Solov’yov
doaj   +1 more source

Crystal Structure of 2-(Ethoxymethylene)malononitrile and DFT Evaluation of the C-H···N≡C Close Contacts Energy

Chemistry Proceedings, 2023
2-(Ethoxymethylene)malononitrile (1) is a very convenient building block for the construction of various heterocycles and it is assumed to be an intermediate in different three-component reactions. Here, we present the results of XRD of (1) demonstrating
Vyacheslav S. Grinev, Ilya A. Demeshko, Anna E. Sklyar, Alevtina Yu. Yegorova   +3 more
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Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2022
In this work, a quantum-chemical modeling of the process of interaction of calcium phosphate with amino acids was carried out. Within the framework of the quantum chemical modeling, the total energy of the molecular complex E, the energy difference ...
A.A. Blinova, A.V. Blinov, M.A. Pirogov, D.G. Maglakelidze, A.A. Yakovenko   +4 more
doaj   +1 more source

Development of a biologically active nanosystem based on riboflavin, a microelement of copper and L-lysine amino acid

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
А biologically active nanosystem based on riboflavin, copper microelement and the amino acid lysine copper lysinatoriboflavinate has been developed. The obtained sample of the biologically active additive was studied by a complex of modern methods of ...
A.V. Blinov, A.B. Golik, A.A. Gvozdenko, E.S. Kastarnova, V.A. Orobets, A.A. Yakovenko, T.N. Bakholdina   +6 more
doaj   +1 more source

Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry [PDF]

, 2014
While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems.
Rappoport, Dmitrij, Galvin, Cooper J., Zubarev, Dmitry Yu., Aspuru-Guzik, Alan   +3 more
core   +1 more source

QUANTUM-CHEMICAL MODELING OF BISMUTH’S HYDROGENATED CLUSTERS [PDF]

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2013
The paper presents the results of calculations of structure and energy parameters of BinHm nanoclusters by quantum-chemical methods.
E.N. Gribanov, O.I. Markov, Yu.V. Hripunov   +2 more
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