Danil Kutov

Часть публикаций из профиля, по году от новых к старым. Это не полный список последних работ автора; работы без года — в конце.

• Docking and Post-Processing of 1 Million Molecules from the CNCL Database in Search of SARS-CoV-2 Mpro Inhibitors2025
• Structural properties of Ta2O5 deposited films using atomistic modeling2024
• Synthesis, antiviral activity against wild-type SARS-CoV-2 and molecular docking studies of new aryl(1,2-dithiolo[3,4-c]quinolin-1-ylidene)amines2024
• Comparison of COSMO Water Models in Quantum Quasi-Docking2024
• Development of the Novel Nsp16 Inhibitors as Potential Anti-SARS-CoV-2 Agents2024
• Advances in Docking2018 · аннотациясвернуть

  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…

• Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM72017 · аннотациясвернуть

  Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking of a flexible low molecular weight ligand into the rigid…

• Evaluation of Docking Target Functions by the Comprehensive Investigation of Protein-Ligand Energy Minima2015 · аннотациясвернуть

  The adequate choice of the docking target function impacts the accuracy of the ligand positioning as well as the accuracy of the protein-ligand binding energy calculation. To evaluate a docking target function we…