Zobrazeno 1 - 10
of 259
pro vyhledávání: '"Popov Konstantin I."'
Structure-based virtual screening (SBVS) is a key workflow in computational drug discovery. SBVS models are assessed by measuring the enrichment of known active molecules over decoys in retrospective screens. However, the standard formula for enrichm
Externí odkaz:
http://arxiv.org/abs/2403.10478
Autor:
Kirchoff, Kathryn E., Wellnitz, James, Hochuli, Joshua E., Maxfield, Travis, Popov, Konstantin I., Gomez, Shawn, Tropsha, Alexander
Nearest neighbor-based similarity searching is a common task in chemistry, with notable use cases in drug discovery. Yet, some of the most commonly used approaches for this task still leverage a brute-force approach. In practice this can be computati
Externí odkaz:
http://arxiv.org/abs/2402.07970
Autor:
Maxfield, Travis, Hochuli, Joshua, Wellnitz, James, Melo-Filho, Cleber, Popov, Konstantin I., Muratov, Eugene, Tropsha, Alex
Modeling the properties of chemical mixtures is a difficult but important part of any modeling process intended to be applicable to the often messy and impure phenomena of everyday life, including food and environmental safety, healthcare, etc. Part
Externí odkaz:
http://arxiv.org/abs/2308.06347
Molecular docking aims to predict the 3D pose of a small molecule in a protein binding site. Traditional docking methods predict ligand poses by minimizing a physics-inspired scoring function. Recently, a diffusion model has been proposed that iterat
Externí odkaz:
http://arxiv.org/abs/2307.12090
Publikováno v:
Journal of the Serbian Chemical Society, Vol 81, Iss 3, Pp 291-306 (2016)
The simulated shapes of the polarization curves were correlated with the type of metal electrodeposition process control in a function of the exchange current density to the limiting diffusion current density (j0/jL) ratios. Diagnostic criteria ba
Externí odkaz:
https://doaj.org/article/6119bdec7b674377bea001aabd507be1
Publikováno v:
Journal of the Serbian Chemical Society, Vol 79, Iss 8, Pp 993-1005 (2014)
The processes of Pb electrodeposition in the diffusion control were examined by the scanning electron microscopic (SEM) analysis of the formed crystals. Orientation of grains of hexagonal shape formed in the initial stage of electrodeposition stro
Externí odkaz:
https://doaj.org/article/8b097fea12404a009a3b8af9e8932027
Publikováno v:
Journal of the Serbian Chemical Society, Vol 74, Iss 3, Pp 291-299 (2009)
The effect of the concentration of the reacting ion on the nature of the control of the electrodeposition process was investigated by digital simulation of the polarization curve using the Newman form of the polarization curve equation and the Levich
Externí odkaz:
https://doaj.org/article/24203d6743fc42b489860383f1d8edbd
Publikováno v:
Journal of the Serbian Chemical Society, Vol 74, Iss 6, Pp 689-696 (2009)
Cross-section analysis of copper deposits electrodeposited in the hydrogen co-deposition range at a constant overpotential and in a pulsating overpotential (PO) regime was performed. It was shown that a complete structural analysis of these technolog
Externí odkaz:
https://doaj.org/article/c56289b537814067bdc585b0b96de5b0
Publikováno v:
Journal of the Serbian Chemical Society, Vol 73, Iss 2, Pp 227-231 (2008)
Digital simulation was employed for the solution of the general polarization curve equation of metal deposition processes. By approximating the dependence of the exchange current density on concentration with a linear function for one- and two-electr
Externí odkaz:
https://doaj.org/article/44921c16e86e46efaa8c407a9067c926
Autor:
Nikolić Nebojša D., Pavlović Ljubica J., Branković Goran, Pavlović Miomir G., Popov Konstantin I.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 73, Iss 7, Pp 753-760 (2008)
The ionic equilibrium of the species in the CuSO4-H2SO4-H2O system was employed to systematize the conditions of copper electrodeposition leading to the formation of the honeycomb-like structure. The reason why CuSO4 concentrations higher than 0.15 M
Externí odkaz:
https://doaj.org/article/1646438dd58640bd9750a488b7a5e1fa