Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Danil C. Kutov"'
Autor:
Alexey V. Sulimov, Dmitry A. Zheltkov, Igor V. Oferkin, Danil C. Kutov, Ekaterina V. Katkova, Eugene E. Tyrtyshnikov, Vladimir B. Sulimov
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 15, Iss , Pp 275-285 (2017)
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 problem with flexible ligand and moveable protein atoms. The energy of the protein-ligand com
Externí odkaz:
https://doaj.org/article/e9dd59a398894d319dd54bc6cd04ad7c
Autor:
I. S. Ilin, Danil C. Kutov, Kh. S. Shikhaliev, Nadezhda V. Stolpovskaya, A. V. Sulimov, Vladimir B. Sulimov
Publikováno v:
Lobachevskii Journal of Mathematics
Lomonosov-2 supercomputer is used to search for new organic compounds that can suppress the replication of the SARS-CoV-2 coronavirus. The latter is responsible for the COVID-19 pandemic. Docking and a quantum-chemical semiempirical atomistic modelin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f292430194293032674651e32e4994a
http://europepmc.org/articles/PMC8351772
http://europepmc.org/articles/PMC8351772
Generation of Amorphous Silicon Dioxide Structures via Melting-Quenching Density Functional Modeling
Autor:
Vladimir B. Sulimov, Alexander V. Tikhonravov, Fedor V. Grigoriev, A. V. Sulimov, Danil C. Kutov
Publikováno v:
Lobachevskii Journal of Mathematics. 41:1581-1590
Ab initio quantum molecular dynamics simulation is used to transform a silicon dioxide crystal into silica amorphous states. Two type of amorphous states are obtained from the melts stabilized at temperatures well above the crystal melting point. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73ba9d2bb8eaf85d0eff716d018bf059
https://doi.org/10.1134/s1995080220080193
https://doi.org/10.1134/s1995080220080193
Publikováno v:
Current Medicinal Chemistry. 26:7555-7580
Background: 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. Atomistic computer modeling can significantly improve effectiveness of such des
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3f440cf381b52d00066ca76b93502f3
https://doi.org/10.2174/0929867325666180904115000
https://doi.org/10.2174/0929867325666180904115000
Autor:
Vladimir B. Sulimov, I. S. Ilin, Danil C. Kutov, E A Volosnikova, Kh. S. Shikhaliev, O V Pyankov, A. V. Sulimov, Nadezhda V. Stolpovskaya, V Yu Chirkova, S V Belenkaya, Anna Tashchilova, D. V. Krylskiy, M. Yu. Krysin, D N Shcherbakov
Publikováno v:
Biomeditsinskaia khimiia. 67(3)
Docking and quantum-chemical methods have been used for screening of drug-like compounds from the own database of the Voronezh State University to find inhibitors the SARS-CoV-2 main protease, an important enzyme of the coronavirus responsible for th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4b5b74cba376e35b5c304494b22f9ca
https://pubmed.ncbi.nlm.nih.gov/34142533
https://pubmed.ncbi.nlm.nih.gov/34142533
Autor:
I. S. Ilin, Anna S. Taschilova, A. V. Sulimov, Khidmet S. Shikhaliev, Nadezhda V. Stolpovskaya, Vladimir B. Sulimov, Danil C. Kutov
Publikováno v:
Supercomputing Frontiers and Innovations. 7
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 ge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ca461f1ccedbccbc5725f48dbd78c46b
https://doi.org/10.14529/jsfi200305
https://doi.org/10.14529/jsfi200305
Autor:
A. V. Sulimov, Eugene E. Tyrtyshnikov, Danil C. Kutov, Vladimir B. Sulimov, I. S. Ilin, Anna S. Taschilova
Publikováno v:
Current topics in medicinal chemistry. 21(6)
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 docking programs are described. They include docking of non-covalent small ligands, protein-pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3fb04f7892e9a12c34ea270040fe546f
https://pubmed.ncbi.nlm.nih.gov/33292135
https://pubmed.ncbi.nlm.nih.gov/33292135
Publikováno v:
Journal of Molecular Graphics and Modelling. 78:139-147
Discovery of new inhibitors of the protein associated with a given disease is the initial and most important stage of the whole process of the rational development of new pharmaceutical substances. New inhibitors block the active site of the target p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5804cab2b95b16b5b101609849270b42
https://doi.org/10.1016/j.jmgm.2017.10.007
https://doi.org/10.1016/j.jmgm.2017.10.007
Publikováno v:
Russian Chemical Bulletin. 66:1913-1924
The following reasons limiting the accuracy of calculations of the protein—ligand binding energy by the molecular docking programs are considered: the limited facilities of algorithms of finding a global minimum on a complicated multi-dimensional p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::56b22e186e03e154ff3a593eef2bb417
https://doi.org/10.1007/s11172-017-1966-6
https://doi.org/10.1007/s11172-017-1966-6
Publikováno v:
Bulletin of the South Ural State University. Series "Mathematical Modelling, Programming and Computer Software". 10:94-107
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::626999ed365bec30883a35582d3d08fd
https://doi.org/10.14529/mmp170308
https://doi.org/10.14529/mmp170308