Articles

• Computational Characterization of N-acetylaspartylglutamate Synthetase: From the Protein Primary Sequence to Plausible Catalytic Mechanism

  Igor V. Polyakov, Artem E. Kniga, Alexander V. Nemukhin

  4-13

  DOI: https://doi.org/10.14529/jsfi220201

  • PDF

• Predicting the Activity of Boronate Inhibitors Against Metallo-β-lactamase Enzymes

  Elena O. Levina, Maria G. Khrenova, Vladimir G. Tsirelson

  14-32

  DOI: https://doi.org/10.14529/jsfi220202

  • PDF

• Predicting Binding Free Energies for DPS Protein-DNA Complexes and Crystals Using Molecular Dynamics

  Eduard V. Tereshkin, Ksenia B. Tereshkina, Yurii F. Krupyanskii

  33-45

  DOI: https://doi.org/10.14529/jsfi220203

  • PDF

• Computational Modeling of the Interaction of Molecular Oxygen with the Flavin-dependent Enzyme RutA

  Igor V. Polyakov, Tatiana M. Domratcheva, Anna M. Kulakova, Alexander V. Nemukhin, Bella L. Grigorenko

  46-55

  DOI: https://doi.org/10.14529/jsfi220204

  • PDF

• Analysis of Ion Atmosphere Around Nucleosomes Using Supercomputer MD Simulations

  Nikita A. Kosarim, Grigoriy A. Armeev, Mikhail P. Kirpichnikov, Alexey K. Shaytan

  56-67

  DOI: https://doi.org/10.14529/jsfi220205

  • PDF

• Molecular Modeling of Penicillin Acylase Binding with a Penicillin Nucleus by High Performance Computing: Can Enzyme or its Mutants Possess β-lactamase Activity?

  Evgeny M. Kirilin, Anna A. Bochkova, Nikolay V. Panin, Igor V. Pochinok, Vytas Švedas

  68-78

  DOI: https://doi.org/10.14529/jsfi220206

  • PDF

• Search for Ligands Complementary to the 430-cavity of Influenza Virus Neuraminidase by Virtual Screening

  Dmitry K. Nilov, Michaela Schmidtke, Vadim A. Makarov, Vytas K. Švedas

  79-83

  DOI: https://doi.org/10.14529/jsfi220207

  • PDF