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Fouad Benhiba, Mohcine Missioui, Selma Lamghafri, Rachid Hsissou, Abdelkbir Bellaouchou, Hassan Oudda, Abdellatif Lamhamdi, Ismail Warad, Youssef Ramli and Abdelkader Zarrouk
The anti-corrosion features of 1-dodecyl-3-phenylquinoxalin-2(1H)-one (QO12) for carbon steel CS were evaluated in a 1 M HCl solution using potentiodynamic polarization (PDP), electrochemical impedance (EIS) and UV-visible spectroscopy, and scanning elec...
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Ghassan Ghssein and Samir F. Matar
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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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Ol?ha O. Brovarets? and Dmytro M. Hovorun
The quercetin molecule is known to be an effective pharmaceutical compound of a plant origin. Its chemical structure represents two aromatic A and B rings linked through the C ring containing oxygen and five OH hydroxyl groups attached to the 3, 3', 4', ...
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Ying Zhou, Huixian Liang, Zhaocong Wang, Xiaojian Liao, Shihai Xu and Bingxin Zhao
Clionaterpene (1), a new cadinene sesquiterpene, along with six known compounds 2?7 were isolated from the marine sponge Cliona sp. The structure of 1 with absolute configuration was determined by the spectroscopic data (UV, IR, MS, and NMR) and quantum ...
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Eszter Kókai, Benjámin Kováts, Balázs Komjáti, Balázs Volk, József Nagy
Pág. 264 - 269
The introduction and removal of the 2,4-dimethoxybenzyl (DMB) moiety was studied in order to use it as a protecting group in the synthesis of diverse drug candidates containing the 1,3-diazaoxindole scaffold. The debenzylation of C(5)-unsubstituted and C...
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Olga Kulesha and Harsha Ratnaweera
The membrane bioreactor (MBR) and the biofilm membrane bioreactor (BF-MBR) are among key solutions to water scarcity; however, membrane fouling is the major bottleneck for any expansion of these technologies. Prepolymerized aluminum coagulants tend to ex...
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Konstantin Grishakov, Konstantin Katin and Mikhail Maslov
Quantum?chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped wit...
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Nadezhda N. Nikitina,Daria A. Pichugina,Alexander V. Oleynichenko,Oxana N. Ryzhova,Kirill E. Kopylov,Vladimir V. Krotov,Nikolay E. Kuz?menko
Pág. 83 - 88
High-level procedures (MP2, CCSD, CCSD(T)) and reliable experimental data have been used to assess the performance of a variety of exchange-correlation functionals for the calculation of structures and energies of small models of thiolate-protected gold ...
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Karsten Andrae, Stefan Merkel, Vedat Durmaz, Konstantin Fackeldey, Robert Köppen, Marcus Weber and Matthias Koch
Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore...
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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,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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Mohammed Mahmoud, Mark Hoffmann and Hassan Reza
Sparse matrix-vector multiplication (SpMV) can be used to solve diverse-scaled linear systems and eigenvalue problems that exist in numerous, and varying scientific applications. One of the scientific applications that SpMV is involved in is known as Con...
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