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Page 1
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, Weare JH,… See abstract for full author list ➔ Aprà E, et al. Among authors: zacharias m. J Chem Phys. 2020 May 14;152(18):184102. doi: 10.1063/5.0004997. J Chem Phys. 2020. PMID: 32414274
The dynamics of γ-secretase and its substrates.
Hitzenberger M, Götz A, Menig S, Brunschweiger B, Zacharias M, Scharnagl C. Hitzenberger M, et al. Among authors: zacharias m. Semin Cell Dev Biol. 2020 Sep;105:86-101. doi: 10.1016/j.semcdb.2020.04.008. Epub 2020 May 16. Semin Cell Dev Biol. 2020. PMID: 32423851 Review.
CHARMM-GUI supports the Amber force fields.
Lee J, Hitzenberger M, Rieger M, Kern NR, Zacharias M, Im W. Lee J, et al. Among authors: zacharias m. J Chem Phys. 2020 Jul 21;153(3):035103. doi: 10.1063/5.0012280. J Chem Phys. 2020. PMID: 32716185
Uncovering the Binding Mode of γ -Secretase Inhibitors.
Hitzenberger M, Zacharias M. Hitzenberger M, et al. Among authors: zacharias m. ACS Chem Neurosci. 2019 Aug 21;10(8):3398-3403. doi: 10.1021/acschemneuro.9b00272. Epub 2019 Jun 25. ACS Chem Neurosci. 2019. PMID: 31244051
552 results