Vol. 13 No. 1 (2026): Special Issue on Supercomputing Challenges in Molecular Modeling in Life and Material Sciences and Astrochemistry | Supercomputing Frontiers and Innovations

Vol. 13 No. 1 (2026): Special Issue on Supercomputing Challenges in Molecular Modeling in Life and Material Sciences and Astrochemistry

View Vol. 13 No. 1 (2026): Special Issue on Supercomputing Challenges in Molecular Modeling in Life and Material Sciences and Astrochemistry

Guest Editors:

Prof. Maria Khrenova (Chemistry Department, Lomonosov Moscow State University, Moscow, Russia)
Prof. Andrey Stolyarov (Chemistry Department, Lomonosov Moscow State University, Moscow, Russia)

DOI: https://doi.org/10.14529/jsfi2601

Published: 2026-04-27

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Articles

Effective Algorithms of the RI Approximation for the CIS Method: an Example of Application of the High-Memory Strategy in the Ab Initio Calculations

Maksim D. Zhukov, Ilya O. Glebov

5–18

DOI: https://doi.org/10.14529/jsfi260101
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High-Performance Computing in the Molecular Dynamics of Tubulin Cytoskeleton Polymers

Ilya B. Kovalenko, Vladimir A. Fedorov, Ekaterina P. Vasyuchenko, Ekaterina G. Kholina, Svetlana Yu. Kovalenko, Andrey B. Rubin

19–26

DOI: https://doi.org/10.14529/jsfi260102
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Ionic and Water-Saturated Clusters in Self-Healing Polydimethylsiloxanes Modelled by Molecular Dynamics

Tatiana M. Makarova, Ekaterina V. Bartashevich

27–40

DOI: https://doi.org/10.14529/jsfi260103
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Comparative Molecular Dynamics Study of E- and Z-Biliverdin-IXα Binding to Human Serum Albumin

Igor V. Polyakov, Maria G. Khrenova

41–51

DOI: https://doi.org/10.14529/jsfi260104
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MPI+OpenMP Implementation of Resolution-of-the-Identity Hartree–Fock Method Exploiting Permutational Symmetry of Three-Center Electron Repulsion Integrals

Iurii V. Kashpurovich, Alexander V. Oleynichenko, Vladimir V. Stegailov

52–73

DOI: https://doi.org/10.14529/jsfi260105
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pH-Dependent Conformational Analysis of Threonine Using Different Molecular Modeling Methods

Mikhail E. Kuznetsov, Maria G. Khrenova, Anna M. Kulakova

74–85

DOI: https://doi.org/10.14529/jsfi260106
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High-Throughput Computational Discovery of Anti-Coronavirus Agents in the COVID-19 Era: Crucial Insights for Combating Emerging Biogenic Threats

Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Pavel V. Pogodin, Anastasia V. Rudik, Leonid A. Stolbov, Olga A. Tarasova, Alexander V. Veselovsky, Vladimir V. Poroikov

86–105

DOI: https://doi.org/10.14529/jsfi260107
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