Results 1 to 10 of about 100,708 (147)

Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids [PDF]

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
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The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out.
A. V. Blinov, A. A. Gvozdenko, A. B. Golik, M. A. Kolodkin, M. A. Pirogov   +4 more
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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
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Modeling Stochastic Chemical Kinetics on Quantum Computers [PDF]

The Chemical Master Equation (CME) provides a highly accurate, yet extremely resource-intensive representation of a stochastic chemical reaction network and its kinetics due to the exponential scaling of its possible states with the number of reacting species.
Tilas Kabengele, Yash Lokare, J. B. Marston, Brenda M. Rubenstein   +3 more
openalex   +3 more sources

Accurate Chemical Reaction Modeling on Noisy Intermediate-Scale Quantum Computers Using a Noise-Resilient Wavefunction Ansatz [PDF]

Quantum computing is of great potential for chemical system simulations. In this study, we propose an efficient protocol of quantum computer based simulation of chemical systems which enables accurate chemical reaction modeling on noisy intermediate-scale quantum (NISQ) devices.
Xiongzhi Zeng, Huili Zhang, Shizheng Zhang, Pei Liu, Kehuan Linghu, Jiangyu Cui, Xiaoxia Cai, Liu Jie, Zhenyu Li, Jinlong Yang   +9 more
openalex   +3 more sources

From molecules to data: the emerging impact of chemoinformatics in chemistry [PDF]

Journal of Cheminformatics
Chemoinformatics is a rapidly advancing field that integrates chemistry, computer science, and data analysis to enhance the study and application of chemical systems.
Anup Basnet Chetry, Keisuke Ohto
doaj   +2 more sources

Data-Driven Modeling of S0 -> S1 Excitation Energy in the BODIPY Chemical Space: High-Throughput Computation, Quantum Machine Learning, and Inverse Design [PDF]

The Journal of chemical physics, 2021
Derivatives of BODIPY are popular fluorophores due to their synthetic feasibility, structural rigidity, high quantum yield, and tunable spectroscopic properties. While the characteristic absorption maximum of BODIPY is at 2.5 eV, combinations of functional groups and substitution sites can shift the peak position by +/- 1 eV.
Gupta, Amit, Chakraborty, Sabyasachi, Ghosh, Debashree, Ramakrishnan, Raghunathan   +3 more
openaire   +4 more sources

QUANTUM-CHEMICAL SIMULATION OF COPPER OXIDE NANOPARTICLES STABILIZATIO

Современная наука и инновации, 2022
The article presents the results of quantum-chemical simulation of the copper oxide nanoparticles stabilization process with various stabilizers. The simulation was carried out using the QChem software and the IQmol molecular editor.
D. M. Remizov, A. A. Gvozdenko, A. V. Blinov, V. V. Raffa, A. B. Golik, D. G. Maglakelidze, A. A. Blinova   +6 more
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Spectral manifestations of amino acids from immunoglobulin and tumor necrosis factor composition intermolecular interaction and effect of cyanine 7 on this interaction [PDF]

Известия Саратовского университета. Новая серия: Физика, 2022
Immunoglobulin and tumor necrosis factor complex formation, which is the basis of immunosuppressive drug etanercept therapeutic action, has been studied using quantum chemical modeling and molecular dynamics. The effect on the possibility of cyanine 7 on
Plastun, Inna L'vovna, Naumov, Anatoly A., Zhulidin, Pavel Andreevich, Filin, Pavel Dmitrievich   +3 more
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Computer simulation of properties of pheromon molecules of Siberian silk moth [PDF]

Сибирский лесной журнал, 2021
The Siberian silk moth Dendrolimus sibiricus Tschetv. is one of the most dangerous pests of taiga forests. Large-scale outbreaks of the population and the expansion of the pest’s habitat attract scientists to the study of insect sex pheromones.
P. V. Artyushenko, P. E. Tsikalova, F. N. Tomilin   +2 more
doaj   +1 more source