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Material Type: Artigo
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Biorthogonal quantum mechanicsBrody, Dorje CJournal of physics. A, Mathematical and theoretical, 2014-01, Vol.47 (3), p.35305-21 [Periódico revisado por pares]IOP PublishingTexto completo disponível |
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2 |
Material Type: Artigo
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Quantum Mechanics/Molecular Mechanics Modeling of Covalent Addition between EGFR–Cysteine 797 and N‑(4-Anilinoquinazolin-6-yl) AcrylamideCapoferri, Luigi ; Lodola, Alessio ; Rivara, Silvia ; Mor, MarcoJournal of chemical information and modeling, 2015-03, Vol.55 (3), p.589-599 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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3 |
Material Type: Artigo
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Nonlocality beyond quantum mechanicsPopescu, SanduNature physics, 2014-04, Vol.10 (4), p.264-270 [Periódico revisado por pares]London: Nature Publishing GroupTexto completo disponível |
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4 |
Material Type: Artigo
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Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics studyXu, Yulong ; Zhang, Jingxue ; Wang, DunyouThe Journal of chemical physics, 2015-06, Vol.142 (24), p.244505-244505 [Periódico revisado por pares]United States: American Institute of PhysicsTexto completo disponível |
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5 |
Material Type: Artigo
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MoBioTools: A toolkit to setup quantum mechanics/molecular mechanics calculationsCárdenas, Gustavo ; Lucia‐Tamudo, Jesús ; Mateo‐delaFuente, Henar ; Palmisano, Vito F. ; Anguita‐Ortiz, Nuria ; Ruano, Lorena ; Pérez‐Barcia, Álvaro ; Díaz‐Tendero, Sergio ; Mandado, Marcos ; Nogueira, Juan J.Journal of computational chemistry, 2023-02, Vol.44 (4), p.516-533 [Periódico revisado por pares]Hoboken, USA: John Wiley & Sons, IncTexto completo disponível |
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6 |
Material Type: Artigo
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High‐throughput quantum‐mechanics/molecular‐mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structureBorbulevych, Oleg ; Martin, Roger I. ; Westerhoff, Lance M.Acta crystallographica. Section D, Biological crystallography., 2018-11, Vol.74 (11), p.1063-1077 [Periódico revisado por pares]5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of CrystallographyTexto completo disponível |
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Material Type: Artigo
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Putting Mechanics into Quantum MechanicsSchwab, Keith C. ; Roukes, Michael L.Physics today, 2005-07, Vol.58 (7), p.36-42New York: American Institute of PhysicsTexto completo disponível |
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8 |
Material Type: Artigo
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The Retaining Mechanism of Xylose Transfer Catalyzed by Xyloside α‑1,3-Xylosyltransferase (XXYLT1): a Quantum Mechanics/Molecular Mechanics StudyYan, Lijuan ; Liu, YongjunJournal of chemical information and modeling, 2020-03, Vol.60 (3), p.1585-1594 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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9 |
Material Type: Artigo
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Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning ModelsZhang, Pan ; Shen, Lin ; Yang, WeitaoThe journal of physical chemistry. B, 2019-01, Vol.123 (4), p.901-908 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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10 |
Material Type: Artigo
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Metal Ion Modeling Using Classical MechanicsLi, PengfeiChemical reviews, 2017-02, Vol.117 (3), p.1564-1686 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |