Search Results - "TOLMACHEV, A. A"

Ultra-large library docking for discovering new chemotypes by Lyu, Jiankun, Wang, Sheng, Balius, Trent E., Singh, Isha, Levit, Anat, Moroz, Yurii S., O’Meara, Matthew J., Che, Tao, Algaa, Enkhjargal, Tolmachova, Kateryna, Tolmachev, Andrey A., Shoichet, Brian K., Roth, Bryan L., Irwin, John J.

“…Despite intense interest in expanding chemical space, libraries containing hundreds-of-millions to billions of diverse molecules have remained inaccessible…”
Get full text

Overbinding and Qualitative and Quantitative Changes Caused by Simple Na+ and K+ Ions in Polyelectrolyte Simulations: Comparison of Force Fields with and without NBFIX and ECC Corrections by Tolmachev, D. A, Boyko, O. S, Lukasheva, N. V, Martinez-Seara, H, Karttunen, Mikko

“…Overbinding of ions is a common and well-known problem in classical molecular dynamics simulations. One of its main causes is the absence of electronic…”
Get full text

Sputtered Atom Energy Distribution versus the Interatomic Interaction Law by Tolmachev, A. I., Forlano, L.

“…The energy distribution of atoms sputtered by ion bombardment of a solid has been calculated. The theoretical consideration relies on solving a set of two…”
Get full text

Synthesis of Functionalized Difluorocyclopropanes: Unique Building Blocks for Drug Discovery by Bychek, Roman M., Levterov, Vadym V., Sadkova, Iryna V., Tolmachev, Andrey A., Mykhailiuk, Pavel K.

“…Difluorocyclopropane‐containing building blocks for drug discovery were synthesized from the functionalized alkenes and TMSCF3/NaI. Novel fluorinated acids,…”
Get full text

Cellulose Nanofibrils and Mechanism of their Mineralization in Biomimetic Synthesis of Hydroxyapatite/Native Bacterial Cellulose Nanocomposites: Molecular Dynamics Simulations by Lukasheva, N. V, Tolmachev, D. A

“…Molecular dynamics (MD) simulation of a nanofibril of native bacterial cellulose (BC) in solutions of mineral ions is presented. The supersaturated…”
Get full text

Variation of Donor and Acceptor Strength in Analogues of Brooker’s Merocyanine and Generalization to Various Classes of Charge Transfer Compounds by Dekhtyar, M, Rettig, W, Rothe, A, Kurdyukov, V, Tolmachev, A

“…Derivatives of Brooker’s merocyanine (BM) have been investigated, which possess different donors and acceptors and therefore vary their donor–acceptor strength…”
Get full text

[2+2]-Photocycloaddition of N‑Benzylmaleimide to Alkenes As an Approach to Functional 3‑Azabicyclo[3.2.0]heptanes by Skalenko, Yevhen A, Druzhenko, Tetiana V, Denisenko, Aleksandr V, Samoilenko, Maryna V, Dacenko, Oleksandr P, Trofymchuk, Serhii A, Grygorenko, Oleksandr O, Tolmachev, Andrey A, Mykhailiuk, Pavel K

“…A one-step synthesis of functionalized 3-azabicyclo[3.2.0]­heptanes by [2+2]-photochemical intermolecular cycloaddition of N-benzylmaleimide to alkenes was…”
Get full text

Evolution of superflares of H2O maser emission in IRAS 16293–2422 by Colom, Pierre, Ashimbaeva, N T, Lekht, E E, Pashchenko, M I, Rudnitskij, G M, Krasnov, V V, Tolmachev, A M

“…ABSTRACT The aim of this work was to continue the monitoring of the H2O maser emission in IRAS 16293–2422 to detect superflares. We have been observing H2O…”
Get full text

Dependence of the Parameters of Cascade Particle Multiplication on the Type of Atomic Potential by Tolmachev, A. I., Forlano, L.

“…The cascade multiplication of atoms in a solid target is considered theoretically for different types of scattering cross section. The solution of the…”
Get full text

Generation of unipolar pulses in nonlinear media by Arkhipov, R. M., Pakhomov, A. V., Arkhipov, M. V., Babushkin, I., Tolmachev, Yu. A., Rosanov, N. N.

“…Methods recently proposed for generating unipolar pulses in nonlinear media in terahertz and optical electromagnetic ranges are reviewed. Such pulses have…”
Get full text

Deoxofluorination of (Hetero)aromatic Acids by Trofymchuk, Serhii, Bugera, Maksym Ya, Klipkov, Anton A, Razhyk, Bohdan, Semenov, Sergey, Tarasenko, Karen, Starova, Viktoriia S, Zaporozhets, Olga A, Tananaiko, Oksana Yu, Alekseenko, Anatoliy N, Pustovit, Yurii, Kiriakov, Oleksandr, Gerus, Igor I, Tolmachev, Andrei A, Mykhailiuk, Pavel K

“…Diverse trifluoromethyl-substituted compounds were synthesized by deoxofluorination of cinnamic and (hetero)­aromatic carboxylic acids with sulfur…”
Get full text

Sun-sized Water Vapor Masers in Cepheus A by Sobolev, A. M., Moran, J. M., Gray, M. D., Alakoz, A., Imai, H., Baan, W. A., Tolmachev, A. M., Samodurov, V. A., Ladeyshchikov, D. A.

“…We present the first VLBI observations of a Galactic water maser (in Cepheus A) made with a very long baseline interferometric array involving the RadioAstron…”
Get full text

Dependence of the Energy distribution of Reflected Ions on the Type of the Atomic Potential by Tolmachev, A. I., Forlano, L.

“…The low-energy spectrum of ions reflected from the surface of a solid is calculated theoretically and by means of the computer simulation method. The theory is…”
Get full text

Twisting and Turning the Sulfonamide Bond: A Synthetic, Quantum Chemical, and Crystallographic Study by Blahun, Oleksandr P, Rozhenko, Alexander B, Rusanov, Eduard, Zhersh, Serhii, Tolmachev, Andrey A, Volochnyuk, Dmitriy M, Grygorenko, Oleksandr O

“…Structural restriction of the sulfonamide bond was used to design sultams with abnormal geometric parameters. Based on analysis of tertiary aliphatic…”
Get full text

Synthesis of Trifluoromethyl-Substituted 3-Azabicyclo[n.1.0]alkanes: Advanced Building Blocks for Drug Discovery by Artamonov, Olexiy S., Slobodyanyuk, Evgeniy Y., Volochnyuk, Dmitriy M., Komarov, Igor V., Tolmachev, Andrey A., Mykhailiuk, Pavel K.

“…Five CF3‐substituted 3‐azabicyclo[n.1.0]alkanes were synthesized by CuCl‐mediated trifluoromethylcyclopropanation reaction of the corresponding cyclic enamides…”
Get full text

The use of a neural network in solving problems of recognition and classification of spacecraft by their optical images by Kushchenko, K. I., Zheleznyakov, Yu. V., Voloshchuk, A. V., Filonov, A. A., Tolmachev, A. A.

“…In recent years, the number of space objects located in near-Earth outer space, especially in the near operational zone, has increased significantly due to the…”
Get full text

Calculation of Self-Sputtering Yield under Ion Bombardment of Solids: Computer Simulation and Theory by Tolmachev, A. I., Forlano, L.

“…We developed a computer simulation program for investigation of solid self-sputtering under ion bombardment. The program is based on binary collision…”
Get full text

Effect of Severe Plastic Deformation by Extrusion on Microstructure and Physical and Mechanical Properties of Mg–Y–Nd and Mg–Ca Alloys by Luginin, N. A., Eroshenko, A. Yu, Legostaeva, E. V., Schmidt, Ju, Tolmachev, A. I., Uvarkin, P. V., Sharkeev, Yu. P.

“…The effect of extrusion on the mechanical properties of biomedical alloys based on Mg–Y–Nd and Mg–Ca systems is studied. The alloys are deformed by hot…”
Get full text

Covering Planar Sets by Tolmachev, A. D., Protasov, D. S.

“…Methods for improving upper and lower bounds for various coverings of planar sets are proposed. New bounds for various numbers of partition constituents are…”
Get full text

Investigation of the Magnetic Field from Observations of the OH Maser in the G10.624–0.385 Star Formation Region by Ashimbaeva, N. T., Lekht, E. E., Krasnov, V. V., Tolmachev, A. M.

“…The results of a study of the variability of maser emission in OH lines in the 18 cm range in the G10.624–0.385 star formation region from monitoring data…”
Get full text