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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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| 1 |
Material Type: Artigo
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GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New FeaturesLee, Tai-Sung ; Cerutti, David S ; Mermelstein, Dan ; Lin, Charles ; LeGrand, Scott ; Giese, Timothy J ; Roitberg, Adrian ; Case, David A ; Walker, Ross C ; York, Darrin MJournal of chemical information and modeling, 2018-10, Vol.58 (10), p.2043-2050 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 2 |
Material Type: Artigo
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Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical ConsiderationsCournia, Zoe ; Allen, Bryce ; Sherman, WoodyJournal of chemical information and modeling, 2017-12, Vol.57 (12), p.2911-2937 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 3 |
Material Type: Artigo
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TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics TrajectoriesBrehm, Martin ; Kirchner, BarbaraJournal of chemical information and modeling, 2011-08, Vol.51 (8), p.2007-2023 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
| 4 |
Material Type: Artigo
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The IDP-Specific Force Field ff14IDPSFF Improves the Conformer Sampling of Intrinsically Disordered ProteinsSong, Dong ; Luo, Ray ; Chen, Hai-FengJournal of chemical information and modeling, 2017-05, Vol.57 (5), p.1166-1178 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 5 |
Material Type: Artigo
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Adaptive activation functions accelerate convergence in deep and physics-informed neural networksJagtap, Ameya D. ; Kawaguchi, Kenji ; Karniadakis, George EmJournal of computational physics, 2020-03, Vol.404 (C), p.109136, Article 109136 [Periódico revisado por pares]Cambridge: Elsevier IncTexto completo disponível |
| 6 |
Material Type: Artigo
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Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17Ruddigkeit, Lars ; van Deursen, Ruud ; Blum, Lorenz C ; Reymond, Jean-LouisJournal of chemical information and modeling, 2012-11, Vol.52 (11), p.2864-2875 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
| 7 |
Material Type: Artigo
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Machine learning of linear differential equations using Gaussian processesRaissi, Maziar ; Perdikaris, Paris ; Karniadakis, George EmJournal of computational physics, 2017-11, Vol.348, p.683-693 [Periódico revisado por pares]Cambridge: Elsevier IncTexto completo disponível |
| 8 |
Material Type: Artigo
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MolTrans: Molecular Interaction Transformer for drug–target interaction predictionHuang, Kexin ; Xiao, Cao ; Glass, Lucas M ; Sun, Jimeng Lu, ZhiyongBioinformatics, 2021-05, Vol.37 (6), p.830-836 [Periódico revisado por pares]England: Oxford University PressTexto completo disponível |
| 9 |
Material Type: Artigo
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Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An OverviewRiniker, SereinaJournal of chemical information and modeling, 2018-03, Vol.58 (3), p.565-578 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 10 |
Material Type: Artigo
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Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective PredictionSheridan, Robert PJournal of chemical information and modeling, 2013-04, Vol.53 (4), p.783-790 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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