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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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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 |
| 2 |
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 |
| 3 |
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 |
| 4 |
Material Type: Artigo
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Quantum Mechanics/Molecular Mechanics Studies on the Mechanism of Action of Cofactor Pyridoxal 5′-Phosphate in Ornithine 4,5-AminomutasePang, Jiayun ; Scrutton, Nigel S. ; Sutcliffe, Michael J.Chemistry : a European journal, 2014-09, Vol.20 (36), p.11390-11401 [Periódico revisado por pares]Weinheim: WILEY-VCH VerlagTexto completo disponível |
| 5 |
Material Type: Artigo
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Quantum Mechanics/Molecular Mechanics Modeling of Photoelectron Spectra: The Carbon 1s Core–Electron Binding Energies of Ethanol–Water SolutionsLöytynoja, T ; Niskanen, J ; Jänkälä, K ; Vahtras, O ; Rinkevicius, Z ; Ågren, HThe journal of physical chemistry. B, 2014-11, Vol.118 (46), p.13217-13225 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 6 |
Material Type: Artigo
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ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in SolutionTian, Chuan ; Kasavajhala, Koushik ; Belfon, Kellon A. A ; Raguette, Lauren ; Huang, He ; Migues, Angela N ; Bickel, John ; Wang, Yuzhang ; Pincay, Jorge ; Wu, Qin ; Simmerling, CarlosJournal of chemical theory and computation, 2020-01, Vol.16 (1), p.528-552 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
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Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing UnitsManathunga, Madushanka ; Aktulga, Hasan Metin ; Götz, Andreas W. ; Merz, Kenneth M.Journal of chemical information and modeling, 2023-02, Vol.63 (3), p.711-717 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 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 |
| 9 |
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Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum MechanicsJia, Xiangyu ; Wang, Meiting ; Shao, Yihan ; König, Gerhard ; Brooks, Bernard R ; Zhang, John Z. H ; Mei, YeJournal of chemical theory and computation, 2016-02, Vol.12 (2), p.499-511 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |
| 10 |
Material Type: Artigo
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Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg‐White LysozymeLimb, Michael A. L. ; Suardíaz, Reynier ; Grant, Ian M. ; Mulholland, Adrian J.Chemistry : a European journal, 2019-01, Vol.25 (3), p.764-768 [Periódico revisado por pares]Germany: Wiley Subscription Services, IncTexto completo disponível |
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