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1 |
Material Type: Artigo
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Switching conformation of cyclo(histidyl-histidyl) dipeptide: dynamics and density functional theory studyAbiram, A. ; Kolandaivel, P.Molecular simulation, 2009-04, Vol.35 (5), p.409-418 [Periódico revisado por pares]Taylor & Francis GroupTexto completo disponível |
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Material Type: Artigo
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Heat transfer simulation using energy conservative dissipative particle dynamicsAbu-Nada, EiyadMolecular simulation, 2010-04, Vol.36 (5), p.382-390 [Periódico revisado por pares]Taylor & Francis GroupTexto completo disponível |
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Material Type: Artigo
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Diffusivities of Ar and Ne in Carbon NanotubesAckerman, David M. ; Skoulidas, Anastasios I. ; Sholl, David S. ; Karl Johnson, J.Molecular simulation, 2003-10, Vol.29 (10-11), p.677-684 [Periódico revisado por pares]Taylor & Francis GroupTexto completo disponível |
4 |
Material Type: Artigo
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Predicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR modelsAdams, N. ; Clauss, J. ; Meunier, M. ; Schubert, U.S.Molecular simulation, 2006-02, Vol.32 (2), p.125-134 [Periódico revisado por pares]Taylor & Francis GroupTexto completo disponível |
5 |
Material Type: Artigo
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Computer simulation of conductive linear sulfur chains confined in carbon nanotubesAddington, Cody K. ; Mansell, J. Matthew ; Gubbins, Keith E.Molecular simulation, 2017-05, Vol.43 (7), p.519-525 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
6 |
Material Type: Artigo
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From a computational point of view: deciphering the molecular synergism between oxidative stress-induced lipid peroxidation products and metabolic dysfunctionality of human liver mitochondrial aldehyde dehydrogenase-2Adeniji, Emmanuel A. ; Olotu, Fisayo A. ; Shunmugam, Letitia ; Soliman, Mahmoud E. S.Molecular simulation, 2019-05, Vol.45 (8), p.652-665 [Periódico revisado por pares]Taylor & FrancisTexto completo disponível |
7 |
Material Type: Artigo
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Mechanical properties of pristine and nanoporous grapheneAgius Anastasi, Anthea ; Ritos, Konstantinos ; Cassar, Glenn ; Borg, Matthew K.Molecular simulation, 2016-12, Vol.42 (18), p.1502-1511 [Periódico revisado por pares]Taylor & FrancisTexto completo disponível |
8 |
Material Type: Artigo
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Binding mechanism of andrographolide with intramolecular antiparallel G-quadruplexes of therapeutic importance: an in-silico analysisAgrawal, Pallavi ; Nair, Maya S.Molecular simulation, 2023-05, Vol.49 (8), p.816-828 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
9 |
Material Type: Artigo
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In silico toxicity investigation of Methaqualone's conjunctival, retinal, and gastrointestinal hemorrhage by molecular modelling approachAhmad, Iqrar ; Pawara, Rahul ; Patel, HarunMolecular simulation, 2022-12, Vol.48 (18), p.1639-1649 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |
10 |
Material Type: Artigo
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Mutant anaplastic lymphoma kinase inhibitor identification by integrated in silico approachesAhmad, Nadeem ; Ali Khan, Salman ; Sardar, Madiha ; Mushtaq, Mamona ; Siddiqui, Ali Raza ; Munsif, Sajida ; Nur-e-Alam, Mohammad ; Nerukh, Dmitry ; Ul-Haq, ZaheerMolecular simulation, 2024-03, Vol.50 (5), p.404-419 [Periódico revisado por pares]Abingdon: Taylor & FrancisTexto completo disponível |