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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D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics SimulationsLaio, Alessandro ; VandeVondele, Joost ; Rothlisberger, UrsulaThe journal of physical chemistry. B, 2002-07, Vol.106 (29), p.7300-7307 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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2 |
Material Type: Artigo
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Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated PositroniumMateus Bergami Andre L. D Santana; Jorge Charry; Andres Reyes; Kaline Rabelo Coutinho; Márcio Teixeira do Nascimento VarellaJournal of Physical Chemistry B Washington: ACS-American Chemical Society, 2022 v. 126, n. 14, p. 2699-2714, 4 de abril de 2022, onlineWashington 2022Item não circula. Consulte sua biblioteca.(Acessar) |
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3 |
Material Type: Artigo
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Insights into the Lactonase Mechanism of Serum Paraoxonase 1 (PON1): Experimental and Quantum Mechanics/Molecular Mechanics (QM/MM) StudiesLe, Quang Anh Tuan ; Kim, Seonghoon ; Chang, Rakwoo ; Kim, Yong HwanThe journal of physical chemistry. B, 2015-07, Vol.119 (30), p.9571-9585 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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4 |
Material Type: Artigo
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Sodium Ion Interactions with Aqueous Glucose: Insights from Quantum Mechanics, Molecular Dynamics, and ExperimentMayes, Heather B ; Tian, Jianhui ; Nolte, Michael W ; Shanks, Brent H ; Beckham, Gregg T ; Gnanakaran, S ; Broadbelt, Linda JThe journal of physical chemistry. B, 2014-02, Vol.118 (8), p.1990-2000 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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5 |
Material Type: Artigo
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Mechanics of C60 in NanotubesQian, Dong ; Liu, Wing Kam ; Ruoff, Rodney S.The journal of physical chemistry. B, 2001-11, Vol.105 (44), p.10753-10758 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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6 |
Material Type: Artigo
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Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics modelPaula Jaramillo Patrícia Perez; Patricio Fuentealba; Kaline Rabelo CoutinhoJournal of Physical Chemistry B v. 113, n. 13, p. 4314-4322, 2009Washington, DC 2009Acesso online |
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7 |
Material Type: Artigo
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Solvent effects on global reactivity properties for neutral and charged systems using the sequential Monte Carlo quantum mechanics modelPaula Jaramillo Patrícia Perez; Patricio Fuentealba; Kaline Rabelo CoutinhoJournal of Physical Chemistry B v. 113, n. 13, p. 4314-4322, 2009Washington, DC 2009Acesso online |
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8 |
Material Type: Artigo
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Reaction Mechanism of Chorismate Mutase Studied by the Combined Potentials of Quantum Mechanics and Molecular MechanicsLee, Yong S ; Worthington, Sharon E ; Krauss, Morris ; Brooks, Bernard RThe journal of physical chemistry. B, 2002-11, Vol.106 (46), p.12059-12065 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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9 |
Material Type: Artigo
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Iso-g (2) Processes in Equilibrium Statistical MechanicsStillinger, Frank H ; Torquato, Salvatore ; Eroles, Juan M ; Truskett, Thomas MThe journal of physical chemistry. B, 2001-07, Vol.105 (28), p.6592-6597 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |
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10 |
Material Type: Artigo
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Comparison of Quantum Mechanics and Molecular Mechanics Dimerization Energy Landscapes for Pairs of Ring-Containing Amino Acids in ProteinsMorozov, Alexandre V ; Misura, Kira M. S ; Tsemekhman, Kiril ; Baker, DavidThe journal of physical chemistry. B, 2004-06, Vol.108 (24), p.8489-8496 [Periódico revisado por pares]American Chemical SocietyTexto completo disponível |