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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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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 |
| 3 |
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 |
| 4 |
Material Type: Artigo
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Massively parallel quantum computer simulator, eleven years laterDe Raedt, Hans ; Jin, Fengping ; Willsch, Dennis ; Willsch, Madita ; Yoshioka, Naoki ; Ito, Nobuyasu ; Yuan, Shengjun ; Michielsen, KristelComputer physics communications, 2019-04, Vol.237, p.47-61 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
| 5 |
Material Type: Artigo
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PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System BuildingSchott-Verdugo, Stephan ; Gohlke, HolgerJournal of chemical information and modeling, 2019-06, Vol.59 (6), p.2522-2528 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 6 |
Material Type: Artigo
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TTClust: A Versatile Molecular Simulation Trajectory Clustering Program with Graphical SummariesTubiana, Thibault ; Carvaillo, Jean-Charles ; Boulard, Yves ; Bressanelli, StéphaneJournal of chemical information and modeling, 2018-11, Vol.58 (11), p.2178-2182 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 7 |
Material Type: Artigo
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ReactionPredictor: Prediction of Complex Chemical Reactions at the Mechanistic Level Using Machine LearningKayala, Matthew A ; Baldi, PierreJournal of chemical information and modeling, 2012-10, Vol.52 (10), p.2526-2540 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
| 8 |
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 |
| 9 |
Material Type: Artigo
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Bayesian deep convolutional encoder–decoder networks for surrogate modeling and uncertainty quantificationZhu, Yinhao ; Zabaras, NicholasJournal of computational physics, 2018-08, Vol.366, p.415-447 [Periódico revisado por pares]Cambridge: Elsevier IncTexto completo disponível |
| 10 |
Material Type: Artigo
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Open Babel: An open chemical toolboxO'Boyle, Noel M ; Banck, Michael ; James, Craig A ; Morley, Chris ; Vandermeersch, Tim ; Hutchison, Geoffrey RJournal of cheminformatics, 2011-10, Vol.3 (1), p.33-33, Article 33 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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