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
Fornabaio, Micaela, Spyrakis, Francesca, Mozzarelli, Andrea, Cozzini, Pietro, Abraham, Donald J, Kellogg, Glen E
Published in Journal of medicinal chemistry (26.08.2004)
Published in Journal of medicinal chemistry (26.08.2004)
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Free Energy of Ligand Binding to Protein: Evaluation of the Contribution of Water Molecules by Computational Methods
COZZINI, Pietro, FORNABAIO, Micaela, MARABOTTI, Anna, ABRAHAM, Donald J, KELLOGG, Glen E, MOZZARELLI, Andrea
Published in Current medicinal chemistry (01.12.2004)
Published in Current medicinal chemistry (01.12.2004)
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Structural Basis for the Potent Antisickling Effect of a Novel Class of Five-Membered Heterocyclic Aldehydic Compounds
Safo, Martin K, Abdulmalik, Osheiza, Danso-Danquah, Richmond, Burnett, James C, Nokuri, Samuel, Joshi, Gajanan S, Musayev, Faik N, Asakura, Toshio, Abraham, Donald J
Published in Journal of medicinal chemistry (09.09.2004)
Published in Journal of medicinal chemistry (09.09.2004)
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Target Flexibility: An Emerging Consideration in Drug Discovery and Design
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
Published in Journal of medicinal chemistry (23.10.2008)
Published in Journal of medicinal chemistry (23.10.2008)
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Structure-based drug design strategies in medicinal chemistry
Andricopulo, Adriano D, Salum, Lívia B, Abraham, Donald J
Published in Current topics in medicinal chemistry (01.06.2009)
Published in Current topics in medicinal chemistry (01.06.2009)
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5‐hydroxymethyl‐2‐furfural modifies intracellular sickle haemoglobin and inhibits sickling of red blood cells
Abdulmalik, Osheiza, Safo, Martin K., Chen, Qiukan, Yang, Jisheng, Brugnara, Carlo, Ohene‐Frempong, Kwaku, Abraham, Donald J., Asakura, Toshio
Published in British journal of haematology (01.02.2005)
Published in British journal of haematology (01.02.2005)
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The consequences of scoring docked ligand conformations using free energy correlations
Spyrakis, Francesca, Amadasi, Alessio, Fornabaio, Micaela, Abraham, Donald J., Mozzarelli, Andrea, Kellogg, Glen E., Cozzini, Pietro
Published in European journal of medicinal chemistry (01.07.2007)
Published in European journal of medicinal chemistry (01.07.2007)
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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
Amadasi, Alessio, Spyrakis, Francesca, Cozzini, Pietro, Abraham, Donald J., Kellogg, Glen E., Mozzarelli, Andrea
Published in Journal of molecular biology (21.04.2006)
Published in Journal of molecular biology (21.04.2006)
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Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water
Cozzini, Pietro, Fornabaio, Micaela, Marabotti, Anna, Abraham, Donald J, Kellogg, Glen E, Mozzarelli, Andrea
Published in Journal of medicinal chemistry (06.06.2002)
Published in Journal of medicinal chemistry (06.06.2002)
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Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding sites and hydrophobic binding/interaction analysis of novel hemoglobin oxygen effectors
Wireko, Fred C, Kellogg, Glen E, Abraham, Donald J
Published in Journal of medicinal chemistry (01.02.1991)
Published in Journal of medicinal chemistry (01.02.1991)
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Structure of relaxed-state human hemoglobin: insight into ligand uptake, transport and release
Jenkins, Joy D., Musayev, Faik N., Danso-Danquah, Richmond, Abraham, Donald J., Safo, Martin K.
Published in Acta crystallographica. Section D, Biological crystallography. (01.01.2009)
Published in Acta crystallographica. Section D, Biological crystallography. (01.01.2009)
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Structure and function of human erythrocyte pyruvate kinase. Molecular basis of nonspherocytic hemolytic anemia
Valentini, Giovanna, Chiarelli, Laurent R, Fortin, Riccardo, Dolzan, Manuela, Galizzi, Alessandro, Abraham, Donald J, Wang, Changqing, Bianchi, Paola, Zanella, Alberto, Mattevi, Andrea
Published in The Journal of biological chemistry (28.06.2002)
Published in The Journal of biological chemistry (28.06.2002)
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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 Complexes
Fornabaio, Micaela, Cozzini, Pietro, Mozzarelli, Andrea, Abraham, Donald J, Kellogg, Glen E
Published in Journal of medicinal chemistry (09.10.2003)
Published in Journal of medicinal chemistry (09.10.2003)
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Control of the allosteric equilibrium of hemoglobin by cross‐linking agents
Marden, Michael C., Cabanes‐Macheteau, Marion, Babes, Alexandru, Kiger, Laurent, Griffon, Nathalie, Poyart, Claude, Boyiri, Telih, Safo, Martin K., Abraham, Donald J.
Published in Protein science (01.06.2002)
Published in Protein science (01.06.2002)
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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
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.
Published in Acta crystallographica. Section D, Biological crystallography. (01.11.2011)
Published in Acta crystallographica. Section D, Biological crystallography. (01.11.2011)
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