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Vol. 9 No. 2 (2022)
Vol. 9 No. 2 (2022)
DOI:
https://doi.org/10.14529/jsfi2202
Published:
2022-11-07
View or download the full issue:
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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
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