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Kaiya Wang, Punidha Sokkalingam & Bruce C. Gibb. (2016) ITC and NMR analysis of the encapsulation of fatty acids within a water-soluble cavitand and its dimeric capsule. Supramolecular Chemistry 28:1-2, pages 84-90.
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Shampa R. Samanta, Anthony Baldridge, Laren M. Tolbert & Vaidhyanathan Ramamurthy. (2020) Guest/Host Complexes of Octa Acid and Amphiphilic Benzylidene-3-methylimidazolidinones Exchange Hosts within the NMR Time Scale. ACS Omega 5:14, pages 8230-8241.
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Xueqin Wei, A. Mohan Raj, Jiecheng Ji, Wanhua Wu, Giri Babu Veerakanellore, Cheng Yang & Vaidhyanathan Ramamurthy. (2019) Reversal of Regioselectivity during Photodimerization of 2-Anthracenecarboxylic Acid in a Water-Soluble Organic Cavitand. Organic Letters 21:19, pages 7868-7872.
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Octav Caldararu, Martin A. Olsson, Majda Misini Ignjatović, Meiting Wang & Ulf Ryde. (2018) Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods. Journal of Computer-Aided Molecular Design 32:10, pages 1027-1046.
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Dipak Samanta, Julius Gemen, Zonglin Chu, Yael Diskin-Posner, Linda J. W. Shimon & Rafal Klajn. (2018) Reversible photoswitching of encapsulated azobenzenes in water. Proceedings of the National Academy of Sciences 115:38, pages 9379-9384.
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Jian Yin, Niel M. Henriksen, Hari S. Muddana & Michael K. Gilson. (2018) Bind3P: Optimization of a Water Model Based on Host–Guest Binding Data. Journal of Chemical Theory and Computation 14:7, pages 3621-3632.
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Rajib Choudhury & Vaidhyanathan Ramamurthy. (2018) Understanding the complexation of aliphatic and aromatic acids guests with octa acid. Journal of Physical Organic Chemistry 31:5, pages e3795.
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Matthew R. Sullivan, Wei Yao, Du Tang, Henry S Ashbaugh & Bruce C. Gibb. (2018) The Thermodynamics of Anion Complexation to Nonpolar Pockets. The Journal of Physical Chemistry B 122:5, pages 1702-1713.
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A. Mohan Raj, Mintu Porel, Puspal Mukherjee, Xiuyuan Ma, Rajib Choudhury, Elena Galoppini, Pratik Sen & V. Ramamurthy. (2017) Ultrafast Electron Transfer from Upper Excited State of Encapsulated Azulenes to Acceptors across an Organic Molecular Wall. The Journal of Physical Chemistry C 121:37, pages 20205-20216.
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Pradeepkumar Jagadesan, Shampa R. Samanta, Rajib Choudhury & Vaidhyanathan Ramamurthy. (2017) Container Chemistry: Manipulating excited state behavior of organic guests within cavitands that form capsules in water. Journal of Physical Organic Chemistry 30:9, pages e3728.
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Suma S. Thomas, Hao Tang, Adam Gaudes, Signe B. Baggesen, Corinne L. D. Gibb, Bruce C. Gibb & Cornelia Bohne. (2017) Tuning the Binding Dynamics of a Guest–Octaacid Capsule through Noncovalent Anchoring. The Journal of Physical Chemistry Letters 8:12, pages 2573-2578.
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David L. MobleyMichael K. Gilson. (2017) Predicting Binding Free Energies: Frontiers and Benchmarks. Annual Review of Biophysics 46:1, pages 531-558.
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Martin A. Olsson & Ulf Ryde. (2017) Comparison of QM/MM Methods To Obtain Ligand-Binding Free Energies. Journal of Chemical Theory and Computation 13:5, pages 2245-2253.
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Octav Caldararu, Martin A. Olsson, Christoph Riplinger, Frank Neese & Ulf Ryde. (2016) Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design 31:1, pages 87-106.
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Matthew R. Sullivan, Punidha Sokkalingam, Thong Nguyen, James P. Donahue & Bruce C. Gibb. (2016) Binding of carboxylate and trimethylammonium salts to octa-acid and TEMOA deep-cavity cavitands. Journal of Computer-Aided Molecular Design 31:1, pages 21-28.
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Simone Mosca, Yang Yu & Julius RebekJrJr. (2016) Preparative scale and convenient synthesis of a water-soluble, deep cavitand. Nature Protocols 11:8, pages 1371-1387.
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Bruce C Gibb. (2016) From steroids to aqueous supramolecular chemistry: an autobiographical career review. Beilstein Journal of Organic Chemistry 12, pages 684-701.
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Corinne L. D. Gibb, Estelle E. Oertling, Santhosh Velaga & Bruce C. Gibb. (2015) Thermodynamic Profiles of Salt Effects on a Host–Guest System: New Insight into the Hofmeister Effect. The Journal of Physical Chemistry B 119:17, pages 5624-5638.
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Emilio Gallicchio, Haoyuan Chen, He Chen, Michael Fitzgerald, Yang Gao, Peng He, Malathi Kalyanikar, Chuan Kao, Beidi Lu, Yijie Niu, Manasi Pethe, Jie Zhu & Ronald M. Levy. (2015) BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge. Journal of Computer-Aided Molecular Design 29:4, pages 315-325.
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Matthew R. Sullivan & Bruce C. Gibb. (2015) Differentiation of small alkane and alkyl halide constitutional isomers via encapsulation. Organic & Biomolecular Chemistry 13:6, pages 1869-1877.
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Jacobs H. Jordan & Bruce C. Gibb. (2015) Molecular containers assembled through the hydrophobic effect. Chemical Society Reviews 44:2, pages 547-585.
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Paulius Mikulskis, Daniela Cioloboc, Milica Andrejić, Sakshi Khare, Joakim Brorsson, Samuel Genheden, Ricardo A. Mata, Pär Söderhjelm & Ulf Ryde. (2014) Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies. Journal of Computer-Aided Molecular Design 28:4, pages 375-400.
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Jacob I. Monroe & Michael R. Shirts. (2014) Converging free energies of binding in cucurbit[7]uril and octa-acid host–guest systems from SAMPL4 using expanded ensemble simulations. Journal of Computer-Aided Molecular Design 28:4, pages 401-415.
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Hervé Hogues, Traian Sulea & Enrico O. Purisima. (2014) Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge. Journal of Computer-Aided Molecular Design 28:4, pages 417-427.
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Corinne L. D. Gibb & Bruce C. Gibb. (2013) Binding of cyclic carboxylates to octa-acid deep-cavity cavitand. Journal of Computer-Aided Molecular Design 28:4, pages 319-325.
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Piyush P. Wanjari, Bruce C. Gibb & Henry S. Ashbaugh. (2013) Simulation optimization of spherical non-polar guest recognition by deep-cavity cavitands. The Journal of Chemical Physics 139:23.
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Frédérique Brégier, Sekar Karuppannan & Jean‐Claude Chambron. (2012) A Hybrid Cavitand Made by Capping Permethylated α‐Cyclodextrin with Cyclotriveratrylene. European Journal of Organic Chemistry 2012:10, pages 1920-1925.
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Celine Hocquelet, Christopher K. Jankowski, Andre Lucien Pelletier, Jean-Claude Tabet, Christine Lamouroux & Patrick Berthault. (2010) Synthesis and inclusion properties study of some mono 6-amino β-cyclodextrin dimers bridged by N,N-succinyldiamide linkers. Journal of Inclusion Phenomena and Macrocyclic Chemistry 69:1-2, pages 75-84.
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Zachary Laughrey & Bruce C. Gibb. (2011) Water-soluble, self-assembling container molecules: an update. Chem. Soc. Rev. 40:1, pages 363-386.
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Nithyanandhan Jayaraj, Yaopeng Zhao, Anand Parthasarathy, Mintu Porel, Robert S. H. Liu & V. Ramamurthy. (2009) Nature of Supramolecular Complexes Controlled by the Structure of the Guest Molecules: Formation of Octa Acid Based Capsuleplex and Cavitandplex. Langmuir 25:18, pages 10575-10586.
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Xuejun Liu, Junling Sun & Ralf Warmuth. (2009) Water-soluble octahedral polyammonium nanocapsules: synthesis and encapsulation studies. Tetrahedron 65:35, pages 7303-7310.
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Marco D. Giles, Simin Liu, Roy L. Emanuel, Bruce C. Gibb & Scott M. Grayson. (2008) Dendronized Supramolecular Nanocapsules: pH Independent, Water-Soluble, Deep-Cavity Cavitands Assemble via the Hydrophobic Effect. Journal of the American Chemical Society 130:44, pages 14430-14431.
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Jeffrey Ewell, Bruce C. Gibb & Steven W. Rick. (2008) Water Inside a Hydrophobic Cavitand Molecule. The Journal of Physical Chemistry B 112:33, pages 10272-10279.
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