Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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11 |
Material Type: Artigo
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Thermophysical Properties of the Lennard-Jones Fluid: Database and Data AssessmentStephan, Simon ; Thol, Monika ; Vrabec, Jadran ; Hasse, HansJournal of chemical information and modeling, 2019-10, Vol.59 (10), p.4248-4265 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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12 |
Material Type: Artigo
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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and MechanismsKirchmair, Johannes ; Williamson, Mark J ; Tyzack, Jonathan D ; Tan, Lu ; Bond, Peter J ; Bender, Andreas ; Glen, Robert CJournal of chemical information and modeling, 2012-03, Vol.52 (3), p.617-648 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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13 |
Material Type: Artigo
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fastsimcoal2: demographic inference under complex evolutionary scenariosExcoffier, Laurent ; Marchi, Nina ; Marques, David Alexander ; Matthey-Doret, Remi ; Gouy, Alexandre ; Sousa, Vitor C Schwartz, RussellBioinformatics, 2021-12, Vol.37 (24), p.4882-4885 [Periódico revisado por pares]England: Oxford University PressTexto completo disponível |
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14 |
Material Type: Artigo
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A review of predictive nonlinear theories for multiscale modeling of heterogeneous materialsMatouš, Karel ; Geers, Marc G.D. ; Kouznetsova, Varvara G. ; Gillman, AndrewJournal of computational physics, 2017-02, Vol.330 (C), p.192-220 [Periódico revisado por pares]Cambridge: Elsevier IncTexto completo disponível |
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15 |
Material Type: Artigo
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PiNN: A Python Library for Building Atomic Neural Networks of Molecules and MaterialsShao, Yunqi ; Hellström, Matti ; Mitev, Pavlin D ; Knijff, Lisanne ; Zhang, ChaoJournal of chemical information and modeling, 2020-03, Vol.60 (3), p.1184-1193 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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16 |
Material Type: Artigo
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Linear, first and second-order, unconditionally energy stable numerical schemes for the phase field model of homopolymer blendsYang, XiaofengJournal of computational physics, 2016-12, Vol.327, p.294-316 [Periódico revisado por pares]Cambridge: Elsevier IncTexto completo disponível |
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17 |
Material Type: Artigo
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NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand ComplexesDurrant, Jacob D ; McCammon, J. AndrewJournal of chemical information and modeling, 2010-10, Vol.50 (10), p.1865-1871 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
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18 |
Material Type: Artigo
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Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose MetadynamicsFusani, Lucia ; Palmer, David S ; Somers, Don O ; Wall, Ian DJournal of chemical information and modeling, 2020-03, Vol.60 (3), p.1528-1539 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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19 |
Material Type: Artigo
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VICTOR: genome-based phylogeny and classification of prokaryotic virusesMeier-Kolthoff, Jan P ; Göker, Markus Kelso, JanetBioinformatics (Oxford, England), 2017-11, Vol.33 (21), p.3396-3404 [Periódico revisado por pares]England: Oxford University PressTexto completo disponível |
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20 |
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 |