Rigid-Body Molecular Dynamics of Fullerene-Based Nanocars on Metallic Surfaces von Konyukhov, Sergei S, Kupchenko, Ilya V, Moskovsky, Alexander A, Nemukhin, Alexander V, Akimov, Alexey V, Kolomeisky, Anatoly B

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Molecular Dynamics of Surface-Moving Thermally Driven Nanocars von Akimov, Alexei V, Nemukhin, Alexander V, Moskovsky, Alexander A, Kolomeisky, Anatoly B, Tour, James M

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On the Mechanism of Carborane Diffusion on a Hydrated Silica Surface von Kupchenko, Ilya V, Moskovsky, Alexander A, Nemukhin, Alexander V, Kolomeisky, Anatoly B

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Modeling negative ion defect migration through the gramicidin A channel von Nemukhin, Alexander V., Kaliman, Ilya A., Moskovsky, Alexander A.

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Towards first-principles calculation of electronic excitations in the ring of the protein-bound bacteriochlorophylls von Polyakov, Igor V., Khrenova, Maria G., Moskovsky, Alexander A., Shabanov, Boris M., Nemukhin, Alexander V.

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COMPARATIVE STUDY OF THE DYNAMIC BEHAVIOR OF BACTERIAL PHOTOREGULATED ADENYLATE CYCLASES BPAC AND OAPAC von KURYSHKINA, MARIA S., KULAKOVA, ANNA M., MOSKOVSKY, ALEXANDER A., KHRENOVA, MARIA G.

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An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture von Mironov, Vladimir, Moskovsky, Alexander, D’Mello, Michael, Alexeev, Yuri

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Studies on the energy and deep memory behaviour of a cache-oblivious, task-based hyperbolic PDE solver von Charrier, Dominic E, Hazelwood, Benjamin, Tutlyaeva, Ekaterina, Bader, Michael, Dumbser, Michael, Kudryavtsev, Andrey, Moskovsky, Alexander, Weinzierl, Tobias

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Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers von Mironov, Vladimir, Shchugoreva, Irina A., Artyushenko, Polina V., Morozov, Dmitry, Borbone, Nicola, Oliviero, Giorgia, Zamay, Tatiana N., Moryachkov, Roman V., Kolovskaya, Olga S., Lukyanenko, Kirill A., Song, Yanling, Merkuleva, Iuliia A., Zabluda, Vladimir N., Peters, Georgy, Koroleva, Lyudmila S., Veprintsev, Dmitry V., Glazyrin, Yury E., Volosnikova, Ekaterina A., Belenkaya, Svetlana V., Esina, Tatiana I., Isaeva, Anastasiya A., Nesmeyanova, Valentina S., Shanshin, Daniil V., Berlina, Anna N., Komova, Nadezhda S., Svetlichnyi, Valery A., Silnikov, Vladimir N., Shcherbakov, Dmitriy N., Zamay, Galina S., Zamay, Sergey S., Smolyarova, Tatyana, Tikhonova, Elena P., Chen, Kelvin H.‐C., Jeng, U‐Ser, Condorelli, Gerolama, Franciscis, Vittorio, Groenhof, Gerrit, Yang, Chaoyong, Moskovsky, Alexander A., Fedorov, Dmitri G., Tomilin, Felix N., Tan, Weihong, Alexeev, Yuri, Berezovski, Maxim V., Kichkailo, Anna S.

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3-D electronic density maps for enzyme reaction intermediates: big data and high performance computing services in a virtualized environment von Brekhov, Anton, Mironov, Vladimir, Moskovsky, Alexander, Podgainiy, Dmitry, Streltsova, Oksana, Delyakov, Dmitry

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An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture von Mironov, Vladimir, Moskovsky, Alexander, D’Mello, Michael, Alexeev, Yuri

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On Quantum Chemistry Code Adaptation for RSC PetaStream Architecture von Mironov, Vladimir, Khrenova, Maria, Moskovsky, Alexander

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Cover Feature: Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers (Chem. Eur. J. 12/2022) von Mironov, Vladimir, Shchugoreva, Irina A., Artyushenko, Polina V., Morozov, Dmitry, Borbone, Nicola, Oliviero, Giorgia, Zamay, Tatiana N., Moryachkov, Roman V., Kolovskaya, Olga S., Lukyanenko, Kirill A., Song, Yanling, Merkuleva, Iuliia A., Zabluda, Vladimir N., Peters, Georgy, Koroleva, Lyudmila S., Veprintsev, Dmitry V., Glazyrin, Yury E., Volosnikova, Ekaterina A., Belenkaya, Svetlana V., Esina, Tatiana I., Isaeva, Anastasiya A., Nesmeyanova, Valentina S., Shanshin, Daniil V., Berlina, Anna N., Komova, Nadezhda S., Svetlichnyi, Valery A., Silnikov, Vladimir N., Shcherbakov, Dmitriy N., Zamay, Galina S., Zamay, Sergey S., Smolyarova, Tatyana, Tikhonova, Elena P., Chen, Kelvin H.‐C., Jeng, U‐Ser, Condorelli, Gerolama, Franciscis, Vittorio, Groenhof, Gerrit, Yang, Chaoyong, Moskovsky, Alexander A., Fedorov, Dmitri G., Tomilin, Felix N., Tan, Weihong, Alexeev, Yuri, Berezovski, Maxim V., Kichkailo, Anna S.

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Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers von Mironov, Vladimir, Shchugoreva, Irina A., Artyushenko, Polina V., Morozov, Dmitry, Borbone, Nicola, Oliviero, Giorgia, Zamay, Tatiana N., Moryachkov, Roman V., Kolovskaya, Olga S., Lukyanenko, Kirill A., Song, Yanling, Merkuleva, Iuliia A., Zabluda, Vladimir N., Peters, Georgy, Koroleva, Lyudmila S., Veprintsev, Dmitry V., Glazyrin, Yury E., Volosnikova, Ekaterina A., Belenkaya, Svetlana V., Esina, Tatiana I., Isaeva, Anastasiya A., Nesmeyanova, Valentina S., Shanshin, Daniil V., Berlina, Anna N., Komova, Nadezhda S., Svetlichnyi, Valery A., Silnikov, Vladimir N., Shcherbakov, Dmitriy N., Zamay, Galina S., Zamay, Sergey S., Smolyarova, Tatyana, Tikhonova, Elena P., Chen, Kelvin H.‐C., Jeng, U‐Ser, Condorelli, Gerolama, Franciscis, Vittorio, Groenhof, Gerrit, Yang, Chaoyong, Moskovsky, Alexander A., Fedorov, Dmitri G., Tomilin, Felix N., Tan, Weihong, Alexeev, Yuri, Berezovski, Maxim V., Kichkailo, Anna S.

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Towards quantum-based modeling of enzymatic reaction pathways: Application to the acetylholinesterase catalysis von Polyakov, Igor V., Grigorenko, Bella L., Moskovsky, Alexander A., Pentkovski, Vladimir M., Nemukhin, Alexander V.

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The effect of photoperiod and exogenous melatonin on proliferation and apoptosis of spleen lymphocytes von Luzikova, Elena Mikhailovna, Levon, Vazgenovich Oganesyan, Efremova, Olga Aleksandrovna, Moskovsky, Alexander Vladimirovich, Sumbayev, Dmitry O., Abuzarov, Ayrat Rafailovich, Sergeeva, Valentina Efremovna

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Server Level Liquid Cooling: Do Higher System Temperatures Improve Energy Efficiency?

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Multi-Scale Supercomputing of Large Molecular Aggregates: A Case Study of the Light-Harvesting Photosynthetic Center

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An Initial Approximation to the Resource-Optimal Checkpoint Interval von Tyutlyaeva, Ekaterina, Moskovsky, Alexander

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Multicore Platform Efficiency Across Remote Sensing Applications

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