| Recent developments in the general atomic and molecular electronic structure system GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ... The Journal of Chemical Physics 152 (15), 154102, 2020 | 1173 | 2020 |
| A systematic study of minima in alanine dipeptide V Mironov, Y Alexeev, VK Mulligan, DG Fedorov Journal of computational chemistry 40 (2), 297-309, 2019 | 49 | 2019 |
| Modeling the role of G12V and G13V Ras mutations in the Ras-GAP-catalyzed hydrolysis reaction of guanosine triphosphate MG Khrenova, VA Mironov, BL Grigorenko, AV Nemukhin Biochemistry 53 (45), 7093-7099, 2014 | 49 | 2014 |
| PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry AM Gok, S Di, Y Alexeev, D Tao, V Mironov, X Liang, F Cappello 2018 IEEE International Conference on Cluster Computing (CLUSTER), 1-11, 2018 | 36 | 2018 |
| An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor V Mironov, Y Alexeev, K Keipert, M D'mello, A Moskovsky, MS Gordon Proceedings of the International Conference for High Performance Computing …, 2017 | 34 | 2017 |
| Exploring structural and optical properties of fluorescent proteins by squeezing: modeling high-pressure effects on the mStrawberry and mCherry red fluorescent proteins AD Laurent, VA Mironov, PP Chapagain, AV Nemukhin, AI Krylov The Journal of Physical Chemistry B 116 (41), 12426-12440, 2012 | 32 | 2012 |
| The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures F Zahariev, P Xu, BM Westheimer, S Webb, J Galvez Vallejo, A Tiwari, ... Journal of Chemical Theory and Computation 19 (20), 7031-7055, 2023 | 31 | 2023 |
| An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture V Mironov, A Moskovsky, M D’Mello, Y Alexeev The International Journal of High Performance Computing Applications 33 (1 …, 2019 | 27 | 2019 |
| Structure and Interaction Based Design of Anti‐SARS‐CoV‐2 Aptamers V Mironov, IA Shchugoreva, PV Artyushenko, D Morozov, N Borbone, ... Chemistry–A European Journal 28 (12), e202104481, 2022 | 26 | 2022 |
| The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer D Morozov, V Mironov, RV Moryachkov, IA Shchugoreva, PV Artyushenko, ... Molecular Therapy-Nucleic Acids 25, 316-327, 2021 | 25 | 2021 |
| Computational characterization of the chemical step in the GTP hydrolysis by Ras‐GAP for the wild‐type and G13V mutated Ras VA Mironov, MG Khrenova, LA Lychko, AV Nemukhin Proteins: Structure, Function, and Bioinformatics 83 (6), 1046-1053, 2015 | 24 | 2015 |
| Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method DG Fedorov, A Brekhov, V Mironov, Y Alexeev The Journal of Physical Chemistry A 123 (29), 6281-6290, 2019 | 23 | 2019 |
| Server Level Liquid Cooling: Do Higher System Temperatures Improve Energy Efficiency? A Moskovsky, E Druzhinin, A Shmelev, V Mironov, A Semin Supercomputing Frontiers and Innovations 3 (1), 67-74, 2016 | 21 | 2016 |
| Performance Evaluation of the Intel Optane DC Memory With Scientific Benchmarks V Mironov, I Chernykh, I Kulikov, A Moskovsky, E Epifanovsky, ... 2019 IEEE/ACM Workshop on Memory Centric High Performance Computing (MCHPC), 1-6, 2019 | 20 | 2019 |
| The performance characterization of the RSC PetaStream Module A Semin, E Druzhinin, V Mironov, A Shmelev, A Moskovsky International Supercomputing Conference, 420-429, 2014 | 20 | 2014 |
| Modeling structure and excitation of biliverdin-binding domains in infrared fluorescent proteins IV Polyakov, BL Grigorenko, VA Mironov, AV Nemukhin Chemical Physics Letters 710, 59-63, 2018 | 18 | 2018 |
| Thermal isomerization of the chromoprotein asFP595 and its kindling mutant A143G: QM/MM molecular dynamics simulations VA Mironov, MG Khrenova, BL Grigorenko, AP Savitsky, AV Nemukhin The Journal of Physical Chemistry B 117 (43), 13507-13514, 2013 | 15 | 2013 |
| Conformational partitioning in pH-induced fluorescence of the kindling fluorescent protein (KFP) AL Rusanov, VA Mironov, AS Goryashenko, BL Grigorenko, AV Nemukhin, ... The Journal of Physical Chemistry B 115 (29), 9195-9201, 2011 | 15 | 2011 |
| Development of DNA aptamers for visualization of glial brain tumors and detection of circulating tumor cells AS Kichkailo, AA Narodov, MA Komarova, TN Zamay, GS Zamay, ... Molecular Therapy-Nucleic Acids 32, 267-288, 2023 | 14 | 2023 |
| Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method V Mironov, Y Alexeev, DG Fedorov International Journal of Quantum Chemistry 119 (12), e25937, 2019 | 14 | 2019 |
Yuri AlexeevSenior Quantum Algorithm EngineerE-mailová adresa ověřena na: nvidia.com
