Search Results - "Sulimov, Vladimir B."

Advances in Docking by Sulimov, Vladimir B, Kutov, Danil C, Sulimov, Alexey V

“…Design of small molecules which are able to bind to the protein responsible for a disease is the key step of the entire process of the new medicine discovery…”
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Molecular Docking of Chiral Drug Enantiomers With Different Bioactivities by Semenova, Ekaterina V., Belova, Ekaterina V., Sulimov, Alexey V., Sulimov, Vladimir B.

“…ABSTRACT Chirality has an important role in the drug design because enantiomers may exhibit different bioactivity when interacting with macromolecules of a…”
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Docking Paradigm in Drug Design by Sulimov, Vladimir B, Kutov, Danil C, Taschilova, Anna S, Ilin, Ivan S, Tyrtyshnikov, Eugene E, Sulimov, Alexey V

“…Docking is in demand for the rational computer aided structure based drug design. A review of docking methods and programs is presented. Different types of…”
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New Aspects of the Reaction of Thioacetamide and N-Substituted Maleimides by Aseeva, Yulia V, Stolpovskaya, Nadezhda V, Vandyshev, Dmitriy Y, Sulimov, Vladimir B, Prezent, Mikhail A, Minyaev, Mikhail E, Shikhaliev, Khidmet S

“…N-Arylmaleimides are universal substrates for the synthesis of various heterocyclic compounds with a wide spectrum of biological activity. However, their…”
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Design, Synthesis, and Evaluation of New Hybrid Derivatives of 5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one as Potential Dual Inhibitors of Blood Coagulation Factors Xa and XIa by Skoptsova, Anna A., Geronikaki, Athina, Novichikhina, Nadezhda P., Sulimov, Alexey V., Ilin, Ivan S., Sulimov, Vladimir B., Bykov, Georgii A., Podoplelova, Nadezhda A., Pyankov, Oleg V., Shikhaliev, Khidmet S.

“…Cardiovascular diseases caused by blood coagulation system disorders are one of the leading causes of morbidity and mortality in the world. Research shows that…”
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New Hybrid Tetrahydropyrrolo[3,2,1- ij ]quinolin-1-ylidene-2-thioxothiazolidin-4-ones as New Inhibitors of Factor Xa and Factor XIa: Design, Synthesis, and In Silico and Experimental Evaluation by Novichikhina, Nadezhda P, Shestakov, Alexander S, Medvedeva, Svetlana M, Lagutina, Anna M, Krysin, Mikhail Yu, Podoplelova, Nadezhda A, Panteleev, Mikhail A, Ilin, Ivan S, Sulimov, Alexey V, Tashchilova, Anna S, Sulimov, Vladimir B, Geronikaki, Athina, Shikhaliev, Khidmet S

“…Despite extensive research in the field of thrombotic diseases, the prevention of blood clots remains an important area of study. Therefore, the development of…”
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Chemical Adjustment of Fibrinolysis by Shibeko, Alexey M, Ilin, Ivan S, Podoplelova, Nadezhda A, Sulimov, Vladimir B, Panteleev, Mikhail A

“…Fibrinolysis is the process of the fibrin-platelet clot dissolution initiated after bleeding has been stopped. It is regulated by a cascade of proteolytic…”
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New synthetic thrombin inhibitors: molecular design and experimental verification by Sinauridze, Elena I, Romanov, Alexey N, Gribkova, Irina V, Kondakova, Olga A, Surov, Stepan S, Gorbatenko, Aleksander S, Butylin, Andrey A, Monakov, Mikhail Yu, Bogolyubov, Alexey A, Kuznetsov, Yuryi V, Sulimov, Vladimir B, Ataullakhanov, Fazoyl I

“…The development of new anticoagulants is an important goal for the improvement of thromboses treatments. The design, synthesis and experimental testing of new…”
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Evaluation of the novel algorithm of flexible ligand docking with moveable target-protein atoms by Sulimov, Alexey V., Zheltkov, Dmitry A., Oferkin, Igor V., Kutov, Danil C., Katkova, Ekaterina V., Tyrtyshnikov, Eugene E., Sulimov, Vladimir B.

“…We present the novel docking algorithm based on the Tensor Train decomposition and the TT-Cross global optimization. The algorithm is applied to the docking…”
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Evaluation of Docking Target Functions by the Comprehensive Investigation of Protein-Ligand Energy Minima by Oferkin, Igor V., Katkova, Ekaterina V., Sulimov, Alexey V., Kutov, Danil C., Sobolev, Sergey I., Voevodin, Vladimir V., Sulimov, Vladimir B.

“…The adequate choice of the docking target function impacts the accuracy of the ligand positioning as well as the accuracy of the protein-ligand binding energy…”
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New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for docking by Sulimov, Alexey V., Kutov, Danil C., Katkova, Ekaterina V., Ilin, Ivan S., Sulimov, Vladimir B.

“…[Display omitted] •Docking accuracy is compared for CHARMM, MMFF94, PM7, PM6-D3H4X with solvent models.•The highest docking accuracy is found for PM7 with the…”
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Application of the Docking Program SOL for CSAR Benchmark by Sulimov, Alexey V, Kutov, Danil C, Oferkin, Igor V, Katkova, Ekaterina V, Sulimov, Vladimir B

“…This paper is devoted to results obtained by the docking program SOL and the post-processing program DISCORE at the CSAR benchmark. SOL and DISCORE programs…”
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Application of Molecular Modeling to Development of New Factor Xa Inhibitors by Sinauridze, Elena I., Ataullakhanov, Fazoil I., Krysin, Michael Yu, Shikhaliev, Khidmet S., Kutov, Danil C., Sulimov, A. V., Katkova, E. V., Kochugaeva, Maria P., Gribkova, Irina V., Sulimov, V. B., Medvedeva, Svetlana M.

“…In consequence of the key role of factor Xa in the clotting cascade and absence of its activity in the processes that do not affect coagulation, this protein…”
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Subvalent bismuth monocation Bi+ photoluminescence in ternary halide crystals KAlCl4 and KMgCl3 by Romanov, Alexey N., Veber, Alexander A., Fattakhova, Zukhra T., Usovich, Olga V., Haula, Elena V., Trusov, Lev. A., Kazin, Pavel E., Korchak, Vladimir N., Tsvetkov, Vladimir B., Sulimov, Vladimir B.

“…Monocation Bi+ isomorphically substitutes potassium in KAlCl4 and KMgCl3 chlorides. Having the unique 6p2 open-shell electronic configuration, Bi+ possesses a…”
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Near-IR luminescence from subvalent bismuth species in fluoride glass by Romanov, Alexey N., Haula, Elena V., Fattakhova, Zukhra T., Veber, Alexander A., Tsvetkov, Vladimir B., Zhigunov, Denis M., Korchak, Vladimir N., Sulimov, Vladimir B.

“…► Fluoride glasses can stabilize NIR luminescent subvalent bismuth species. ► Subvalent bismuth species formed during reduction of bismuth containing fluoride…”
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An intuitive risk factors search algorithm: usage of the Bayesian network technique in personalized medicine by Maslennikov, Evgeny D., Sulimov, Alexey V., Savkin, Igor A., Evdokimova, Marina A., Zateyshchikov, Dmitry A., Nosikov, Valery V., Sulimov, Vladimir B.

“…The article focuses on the application of the Bayesian networks (BN) technique to problems of personalized medicine. The simple (intuitive) algorithm of BN…”
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On the origin of near-IR luminescence in Bi-doped materials (II) Subvalent monocation Bi^+ and cluster Bi_5 ^3+ luminescence in AlCl_3/ZnCl_2/BiCl_3 chloride glass by Romanov, Alexey N., Fattakhova, Zukhra T., Veber, Alexander A., Usovich, Olga V., Haula, Elena V., Korchak, Vladimir N., Tsvetkov, Vladimir B., Trusov, Lev A., Kazin, Pavel E., Sulimov, Vladimir B.

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Surface Generalized Born Method:  A Simple, Fast, and Precise Implicit Solvent Model beyond the Coulomb Approximation by Romanov, Alexey N, Jabin, Sergey N, Martynov, Yaroslav B, Sulimov, Alexey V, Grigoriev, Fedor V, Sulimov, Vladimir B

“…We present the surface generalized born (S-GB) method, based on expansion of energy in a surface integral series. The method can be parametrized for…”
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On the origin of near-IR luminescence in Bi-doped materials (I). Generation of low-valence bismuth species by Bi3+ and Bi0 synproportionation by Romanov, Alexey N., Fattakhova, Zukhra T., Zhigunov, Denis M., Korchak, Vladimir N., Sulimov, Vladimir B.

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Ab Initio Calculation of Torsion and Inversion Barriers of the Amino Group in Aminopyrimidines by Golovacheva, Anna Yu, Romanov, Alexey N., Sulimov, Vladimir B.

“…Calculations of the barriers to internal rotation and inversion of the amino group in substituted pyrimidines have been performed. Torsion and inversion…”
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