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Localized Quantum Chemistry on Quantum Computers.
Otten M, Hermes MR, Pandharkar R, Alexeev Y, Gray SK, Gagliardi L. Otten M, et al. Among authors: alexeev y. J Chem Theory Comput. 2022 Dec 13;18(12):7205-7217. doi: 10.1021/acs.jctc.2c00388. Epub 2022 Nov 8. J Chem Theory Comput. 2022. PMID: 36346785 Free PMC article.
Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers.
Mironov V, Shchugoreva IA, Artyushenko PV, Morozov D, Borbone N, Oliviero G, Zamay TN, Moryachkov RV, Kolovskaya OS, Lukyanenko KA, Song Y, Merkuleva IA, Zabluda VN, Peters G, Koroleva LS, Veprintsev DV, Glazyrin YE, Volosnikova EA, Belenkaya SV, Esina TI, Isaeva AA, Nesmeyanova VS, Shanshin DV, Berlina AN, Komova NS, Svetlichnyi VA, Silnikov VN, Shcherbakov DN, Zamay GS, Zamay SS, Smolyarova T, Tikhonova EP, Chen KH, Jeng US, Condorelli G, de Franciscis V, Groenhof G, Yang C, Moskovsky AA, Fedorov DG, Tomilin FN, Tan W, Alexeev Y, Berezovski MV, Kichkailo AS. Mironov V, et al. Among authors: alexeev y. Chemistry. 2022 Feb 24;28(12):e202104481. doi: 10.1002/chem.202104481. Epub 2022 Feb 9. Chemistry. 2022. PMID: 35025110 Free PMC article.
The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer.
Morozov D, Mironov V, Moryachkov RV, Shchugoreva IA, Artyushenko PV, Zamay GS, Kolovskaya OS, Zamay TN, Krat AV, Molodenskiy DS, Zabluda VN, Veprintsev DV, Sokolov AE, Zukov RA, Berezovski MV, Tomilin FN, Fedorov DG, Alexeev Y, Kichkailo AS. Morozov D, et al. Among authors: alexeev y. Mol Ther Nucleic Acids. 2021 Jul 29;25:316-327. doi: 10.1016/j.omtn.2021.07.015. eCollection 2021 Sep 3. Mol Ther Nucleic Acids. 2021. PMID: 34458013 Free PMC article.
Ab initio molecular dynamics on quantum computers.
Fedorov DA, Otten MJ, Gray SK, Alexeev Y. Fedorov DA, et al. Among authors: alexeev y. J Chem Phys. 2021 Apr 28;154(16):164103. doi: 10.1063/5.0046930. J Chem Phys. 2021. PMID: 33940828
NWChem: Past, present, and future.
Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, Becca JC, Bernholdt DE, Bhaskaran-Nair K, Bogatko S, Borowski P, Boschen J, Brabec J, Bruner A, Cauët E, Chen Y, Chuev GN, Cramer CJ, Daily J, Deegan MJO, Dunning TH Jr, Dupuis M, Dyall KG, Fann GI, Fischer SA, Fonari A, Früchtl H, Gagliardi L, Garza J, Gawande N, Ghosh S, Glaesemann K, Götz AW, Hammond J, Helms V, Hermes ED, Hirao K, Hirata S, Jacquelin M, Jensen L, Johnson BG, Jónsson H, Kendall RA, Klemm M, Kobayashi R, Konkov V, Krishnamoorthy S, Krishnan M, Lin Z, Lins RD, Littlefield RJ, Logsdail AJ, Lopata K, Ma W, Marenich AV, Martin Del Campo J, Mejia-Rodriguez D, Moore JE, Mullin JM, Nakajima T, Nascimento DR, Nichols JA, Nichols PJ, Nieplocha J, Otero-de-la-Roza A, Palmer B, Panyala A, Pirojsirikul T, Peng B, Peverati R, Pittner J, Pollack L, Richard RM, Sadayappan P, Schatz GC, Shelton WA, Silverstein DW, Smith DMA, Soares TA, Song D, Swart M, Taylor HL, Thomas GS, Tipparaju V, Truhlar DG, Tsemekhman K, Van Voorhis T, Vázquez-Mayagoitia Á, Verma P, Villa O, Vishnu A, Vogiatzis KD, Wang D, We… See abstract for full author list ➔ Aprà E, et al. Among authors: alexeev y. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274
30 results