Опубликован очередной выпуск научного журнала «Supercomputing Frontiers and Innovations»

22.03.2021

Журнал «Supercomputing Frontiers and Innovations» предоставляет открытый доступ к своему контенту, индексируется в Scopus (Q2), ACM Digital Library и РИНЦ и включен в Перечень рецензируемых научных изданий, в которых должны быть опубликованы основные результаты диссертаций на соискание ученых степеней кандидата и доктора наук. 

В выпуск вошли следующие статьи:

• Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method. Christoph Gorgulla, Gerhard Wagner, Haribabu Arthanari (Harvard Medical School, Boston, USA), Konstantin Fackeldey (Technical University Berlin, Berlin, Germany); 
• Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery. Jun Xu, Jiming Ye (Wuyi University, China);
• Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules. Alexander Nemukhin, Bella Grigorenko, Igor Polyakov, Sofya Lushchekina (Russian Academy of Sciences, Moscow, Russia);
• Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease. Maria Khrenova, Alexander Nemukhin (Lomonosov Moscow State University, Moscow, Russia), Vladimir Tsirelson (Mendeleev University of Chemical Technology, Moscow, Russia);
• In Search of Non-covalent Inhibitors of SARS-CoV-2 Main Protease: Computer Aided Drug Design Using Docking and Quantum Chemistry. Alexey Sulimov, Danil Kutov, Anna Taschilova, Ivan Ilin, Vladimir Sulimov (Research Computer Center of Lomonosov Moscow State University, Moscow, Russia), Nadezhda Stolpovskaya, Khidmet Shikhaliev (Voronezh State University, Voronezh, Russia);
• Computational Approaches to Identify a Hidden Pharmacological Potential in Large Chemical Libraries. Dmitry Druzhilovskiy, Leonid Stolbov, Polina Savosina, Pavel Pogodin, Dmitry Filimonov, Alexander Veselovsky, Vladimir Poroikov (Institute of Biomedical Chemistry, Moscow, Russia), Karen Stefanisko, Nadya Tarasova, Marc Nicklaus (National Institute of Health, Frederick, USA).