Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 3. The Free Energy Contribution of Structural Water Molecules in HIV-1 Protease Complexes von Fornabaio, Micaela, Spyrakis, Francesca, Mozzarelli, Andrea, Cozzini, Pietro, Abraham, Donald J, Kellogg, Glen E

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Structural Basis for the Potent Antisickling Effect of a Novel Class of Five-Membered Heterocyclic Aldehydic Compounds von Safo, Martin K, Abdulmalik, Osheiza, Danso-Danquah, Richmond, Burnett, James C, Nokuri, Samuel, Joshi, Gajanan S, Musayev, Faik N, Asakura, Toshio, Abraham, Donald J

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Target Flexibility: An Emerging Consideration in Drug Discovery and Design von Cozzini, Pietro, Kellogg, Glen E, Spyrakis, Francesca, Abraham, Donald J, Costantino, Gabriele, Emerson, Andrew, Fanelli, Francesca, Gohlke, Holger, Kuhn, Leslie A, Morris, Garrett M, Orozco, Modesto, Pertinhez, Thelma A, Rizzi, Menico, Sotriffer, Christoph A

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Pyridyl Derivatives of Benzaldehyde as Potential Antisickling Agents von Nnamani, Ijeoma N., Joshi, Gajanan S., Danso-Danquah, Richmond, Abdulmalik, Osheiza, Asakura, Toshio, Abraham, Donald J., Safo, Martin K.

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5‐hydroxymethyl‐2‐furfural modifies intracellular sickle haemoglobin and inhibits sickling of red blood cells von Abdulmalik, Osheiza, Safo, Martin K., Chen, Qiukan, Yang, Jisheng, Brugnara, Carlo, Ohene‐Frempong, Kwaku, Abraham, Donald J., Asakura, Toshio

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A Nonpeptidic Sulfonamide Inhibits the p53−mdm2 Interaction and Activates p53-Dependent Transcription in mdm2-Overexpressing Cells von Galatin, Peter S, Abraham, Donald J

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Mapping the Energetics of Water–Protein and Water–Ligand Interactions with the “Natural” HINT Forcefield: Predictive Tools for Characterizing the Roles of Water in Biomolecules... von Amadasi, Alessio, Spyrakis, Francesca, Cozzini, Pietro, Abraham, Donald J., Kellogg, Glen E., Mozzarelli, Andrea

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The consequences of scoring docked ligand conformations using free energy correlations von Spyrakis, Francesca, Amadasi, Alessio, Fornabaio, Micaela, Abraham, Donald J., Mozzarelli, Andrea, Kellogg, Glen E., Cozzini, Pietro

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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water von Cozzini, Pietro, Fornabaio, Micaela, Marabotti, Anna, Abraham, Donald J, Kellogg, Glen E, Mozzarelli, Andrea

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Structure and function of human erythrocyte pyruvate kinase. Molecular basis of nonspherocytic hemolytic anemia von Valentini, Giovanna, Chiarelli, Laurent R, Fortin, Riccardo, Dolzan, Manuela, Galizzi, Alessandro, Abraham, Donald J, Wang, Changqing, Bianchi, Paola, Zanella, Alberto, Mattevi, Andrea

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Identification of Novel Allosteric Regulators of Human-Erythrocyte Pyruvate Kinase von Kharalkar, Shilpa S., Joshi, Gajanan S., Musayev, Faik N., Fornabaio, Micaela, Abraham, Donald J., Safo, Martin K.

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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 2. Computational Titration and pH Effects in Molecular Models of Neuraminidase−Inhibitor Comp... von Fornabaio, Micaela, Cozzini, Pietro, Mozzarelli, Andrea, Abraham, Donald J, Kellogg, Glen E

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Structure of relaxed-state human hemoglobin: insight into ligand uptake, transport and release von Jenkins, Joy D., Musayev, Faik N., Danso-Danquah, Richmond, Abraham, Donald J., Safo, Martin K.

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Identification of a series of tetrahydroisoquinoline derivatives as potential therapeutic agents for breast cancer von Lin, Hsiang-Ru, Safo, Martin K., Abraham, Donald J.

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Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding sites and hydrophobic binding/interaction analysis of novel hemoglobin oxygen effectors von Wireko, Fred C, Kellogg, Glen E, Abraham, Donald J

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Identification of a lead pharmacophore for the development of potent nuclear receptor modulators as anticancer and X syndrome disease therapeutic agents von Lin, Hsiang-Ru, Abraham, Donald J.

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Crystallographic analysis of human hemoglobin elucidates the structural basis of the potent and dual antisickling activity of pyridyl derivatives of vanillin von Abdulmalik, Osheiza, Ghatge, Mohini S., Musayev, Faik N., Parikh, Apurvasena, Chen, Qiukan, Yang, Jisheng, Nnamani, Ijeoma, Danso-Danquah, Richmond, Eseonu, Dorothy N., Asakura, Toshio, Abraham, Donald J., Venitz, Jurgen, Safo, Martin K.

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Computational Titration Analysis of a Multiprotic HIV-1 Protease−Ligand Complex von Spyrakis, Francesca, Fornabaio, Micaela, Cozzini, Pietro, Mozzarelli, Andrea, Abraham, Donald J, Kellogg, Glen E

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Control of the allosteric equilibrium of hemoglobin by cross‐linking agents von Marden, Michael C., Cabanes‐Macheteau, Marion, Babes, Alexandru, Kiger, Laurent, Griffon, Nathalie, Poyart, Claude, Boyiri, Telih, Safo, Martin K., Abraham, Donald J.

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Hemoglobin as a receptor of drugs and peptides: x-ray studies of the stereochemistry of binding von Perutz, Max F, Fermi, Giulio, Abraham, Donald J, Poyart, Claude, Bursaux, E

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