Published in J Am Chem Soc on March 25, 2009
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Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril. J Chem Phys (2012) 1.47
New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculations. J Am Chem Soc (2011) 1.27
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Modeling Protein-Ligand Binding by Mining Minima. J Chem Theory Comput (2010) 0.92
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Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields. J Comput Aided Mol Des (2012) 0.90
Overcoming dissipation in the calculation of standard binding free energies by ligand extraction. J Comput Chem (2013) 0.89
On the Role of Dewetting Transitions in Host-Guest Binding Free Energy Calculations. J Chem Theory Comput (2012) 0.88
Thermodynamic integration to predict host-guest binding affinities. J Comput Aided Mol Des (2012) 0.87
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations. J Comput Aided Mol Des (2014) 0.85
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Parameterization of an effective potential for protein-ligand binding from host-guest affinity data. J Mol Recognit (2015) 0.81
Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method. J Comput Aided Mol Des (2014) 0.81
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Binding Enthalpy Calculations for a Neutral Host-Guest Pair Yield Widely Divergent Salt Effects across Water Models. J Chem Theory Comput (2015) 0.80
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Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods. J Comput Aided Mol Des (2011) 0.79
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MM/GBSA and LIE estimates of host-guest affinities: dependence on charges and solvation model. J Comput Aided Mol Des (2011) 0.77
Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding. J Mol Graph Model (2016) 0.76
Synthesis of a Disulfonated Derivative of Cucurbit[7]uril and Investigations of its Ability to Solubilize Insoluble Drugs. Supramol Chem (2015) 0.75
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A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy-entropy compensation. Proc Natl Acad Sci U S A (2007) 1.87
Calculation of cyclodextrin binding affinities: energy, entropy, and implications for drug design. Biophys J (2004) 1.79
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Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril. J Chem Phys (2012) 1.47
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Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods. J Comput Chem (2008) 1.35
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New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculations. J Am Chem Soc (2011) 1.27
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Blind prediction of host-guest binding affinities: a new SAMPL3 challenge. J Comput Aided Mol Des (2012) 1.23
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Screening drug-like compounds by docking to homology models: a systematic study. J Chem Inf Model (2006) 1.23
Complexation of ferrocene derivatives by the cucurbit[7]uril host: a comparative study of the cucurbituril and cyclodextrin host families. J Am Chem Soc (2005) 1.22
The SAMPL4 host-guest blind prediction challenge: an overview. J Comput Aided Mol Des (2014) 1.20
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Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease. Proteins (2007) 1.17
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Highly stereoselective photocyclodimerization of alpha-cyclodextrin-appended anthracene mediated by gamma-cyclodextrin and cucurbit[8]uril: a dramatic steric effect operating outside the binding site. J Am Chem Soc (2008) 0.94
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Ion-pairing molecular recognition in water: aggregation at low concentrations that is entropy-driven. J Am Chem Soc (2002) 0.93
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Role of entropy in supramolecular photochirogenesis: enantiodifferentiating photoisomerization of cyclooctenes in chiral sensitizer-immobilized MCM-41 cavities. Photochem Photobiol Sci (2011) 0.91
Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields. J Comput Aided Mol Des (2012) 0.90
Design and biological evaluation of imidazo[1,2-a]pyridines as novel and potent ASK1 inhibitors. Bioorg Med Chem Lett (2012) 0.90
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Electrostatic manipulation of enantiodifferentiating photocyclodimerization of 2-anthracenecarboxylate within gamma-cyclodextrin cavity through chemical modification. inverted product distribution and enhanced enantioselectivity. J Am Chem Soc (2005) 0.88
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A combined experimental and theoretical study on the conformation of multiarmed chiral aryl ethers. J Org Chem (2007) 0.87
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Computational Calorimetry: High-Precision Calculation of Host-Guest Binding Thermodynamics. J Chem Theory Comput (2015) 0.86
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Manipulating γ-cyclodextrin-mediated photocyclodimerization of anthracenecarboxylate by wavelength, temperature, solvent and host. Photochem Photobiol Sci (2014) 0.80
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