REVISTA

Supercomputing Frontiers and Innovations

ISSN: 2409-6008 Frecuencia: 4 Formato: Electr�nica

Tablas de contenido

7 art�culos asociados

Volumen 7 N�mero 3 Parte PP A�o 2020

View or download the full issue	Acceso

Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method	Acceso
Christoph Gorgulla,Konstantin Fackeldey,Gerhard Wagner,Haribabu Arthanari

Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery	Acceso
Jun Xu,Jiming Ye

Computational Modeling of the SARS-CoV-2 Main Protease Inhibition by the Covalent Binding of Prospective Drug Molecules	Acceso
Alexander V. Nemukhin,Bella L. Grigorenko,Igor V. Polyakov,Sofya V. Lushchekina

Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease	Acceso
Maria G. Khrenova,Vladimir G. Tsirelson,Alexander V. Nemukhin

In Search of Non-covalent Inhibitors of SARS-CoV-2 Main Protease: Computer Aided Drug Design Using Docking and Quantum Chemistry	Acceso
Alexey V. Sulimov,Danil C. Kutov,Anna S. Taschilova,Ivan S. Ilin,Nadezhda V. Stolpovskaya,Khidmet S. Shikhaliev,Vladimir B. Sulimov

Computational Approaches To Identify A Hidden Pharmacological Potential In Large Chemical Libraries	Acceso
Dmitry S. Druzhilovskiy,Leonid A. Stolbov,Polina I. Savosina,Pavel V. Pogodin,Dmitry A. Filimonov,Alexander V. Veselovsky,Karen Stefanisko,Nadya I. Tarasova,Marc C. Nicklaus,Vladimir V. Poroikov