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Alexey V. Sulimov,Danil C. Kutov,Anna S. Taschilova,Ivan S. Ilin,Nadezhda V. Stolpovskaya,Khidmet S. Shikhaliev,Vladimir B. Sulimov
Two stages virtual screening of a database containing several thousand low molecular weight organic compounds is performed with the goal to find inhibitors of SARS-CoV-2 main protease. Overall near 41000 different 3D molecular structures have been genera...
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Alexey V. Sulimov,Danil C. Kutov,Vladimir B. Sulimov
Pág. 26 - 50
This review is based on the peer?reviewed research literature including the author?s own publications devoted to supercomputer docking. The general view on docking and its role at the initial stage of the rational drug design is presented. Molecules of m...
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Fedor Grigoriev,Vladimir Sulimov,Alexander Tikhonravov
Pág. 130 - 133
The experimental study of the dependence of thin film properties on the deposition conditions may be still a great challenge. Today the progress in high performance computing allows one to perform the investigation of these dependencies on the atomistic ...
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Danil C. Kutov,Alexey V. Sulimov,Vladimir B. Sulimov
Pág. 134 - 137
It is shown that the global energy minimum of a protein-ligand complex, when the energy is calculated by the PM7 quantum-chemical semiempirical method with the COSMO implicit solvent model, can be determined as follows. First, the low energy minima are f...
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