Published in J Comput Aided Mol Des on February 25, 2012
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Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies. J Comput Aided Mol Des (2014) 0.92
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BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge. J Comput Aided Mol Des (2015) 0.83
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The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method. J Comput Aided Mol Des (2016) 0.81
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Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. J Comput Aided Mol Des (2016) 0.78
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Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T). J Comput Aided Mol Des (2016) 0.77
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Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. J Comput Aided Mol Des (2016) 0.76
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Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures. J Chem Theory Comput (2009) 1.10
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A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals. J Chem Theory Comput (2009) 1.03
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Structural interpretation of pH and salt-dependent processes in proteins with computational methods. Methods Enzymol (2004) 0.95
Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model. J Chem Theory Comput (2010) 0.95
Benzobis(imidazolium)-cucurbit[8]uril complexes for binding and sensing aromatic compounds in aqueous solution. Chemistry (2010) 0.89
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Host-guest complexations of local anaesthetics by cucurbit[7]uril in aqueous solution. Org Biomol Chem (2009) 0.82
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Retracted Unclicking the click: mechanically facilitated 1,3-dipolar cycloreversions. Science (2011) 2.96
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Theory of free energy and entropy in noncovalent binding. Chem Rev (2009) 1.96
Methylene-bridged glycoluril dimers: synthetic methods. J Org Chem (2002) 1.96
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Chiral molecular clips control orthogonal crystalline organization. Org Lett (2007) 1.66
The Binding Database: data management and interface design. Bioinformatics (2002) 1.60
Subunit-specific agonist activity at NR2A-, NR2B-, NR2C-, and NR2D-containing N-methyl-D-aspartate glutamate receptors. Mol Pharmacol (2007) 1.56
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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
HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. J Am Chem Soc (2008) 1.43
Evaluating the substrate-envelope hypothesis: structural analysis of novel HIV-1 protease inhibitors designed to be robust against drug resistance. J Virol (2010) 1.39
Host-guest complexes with protein-ligand-like affinities: computational analysis and design. J Am Chem Soc (2009) 1.38
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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
Mechanism of partial agonism at NMDA receptors for a conformationally restricted glutamate analog. J Neurosci (2005) 1.33
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Recognition-mediated activation of therapeutic gold nanoparticles inside living cells. Nat Chem (2010) 1.29
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Configurational entropy in protein-peptide binding: computational study of Tsg101 ubiquitin E2 variant domain with an HIV-derived PTAP nonapeptide. J Mol Biol (2009) 1.26
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Screening drug-like compounds by docking to homology models: a systematic study. J Chem Inf Model (2006) 1.23
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Comparative Effectiveness of Calabadion and Sugammadex to Reverse Non-depolarizing Neuromuscular-blocking Agents. Anesthesiology (2015) 1.10
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High-performance supercapacitors based on poly(ionic liquid)-modified graphene electrodes. ACS Nano (2010) 1.08
Harnessing the chemistry of graphene oxide. Chem Soc Rev (2014) 1.07
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Three-dimensional self-assembly of metallic rods with submicron diameters using magnetic interactions. J Am Chem Soc (2003) 1.06
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Sequence-specific recognition and cooperative dimerization of N-terminal aromatic peptides in aqueous solution by a synthetic host. J Am Chem Soc (2006) 1.00
Cucurbit[7]uril⋅guest pair with an attomolar dissociation constant. Angew Chem Int Ed Engl (2014) 1.00
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Retracted Mechanically facilitated retro [4+2] cycloadditions. J Am Chem Soc (2011) 0.93
Modeling Protein-Ligand Binding by Mining Minima. J Chem Theory Comput (2010) 0.92
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Synthesis and self-assembly processes of monofunctionalized cucurbit[7]uril. J Am Chem Soc (2012) 0.92
N,N'-diamidoketenimines via coupling of isocyanides to an N-heterocyclic carbene. J Org Chem (2010) 0.92
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Templated synthesis of glycoluril hexamer and monofunctionalized cucurbit[6]uril derivatives. J Am Chem Soc (2011) 0.92
Refolding foldamers: triazene-arylene oligomers that change shape with chemical stimuli. J Am Chem Soc (2007) 0.92
SAMPL2 challenge: prediction of solvation energies and tautomer ratios. J Comput Aided Mol Des (2010) 0.91
Cucurbit[10]uril. J Am Chem Soc (2005) 0.91
Cucurbit[7]uril containers for targeted delivery of oxaliplatin to cancer cells. Angew Chem Int Ed Engl (2013) 0.91
Multivalent recognition of peptides by modular self-assembled receptors. J Am Chem Soc (2009) 0.91
Biological catalysis regulated by cucurbit[7]uril molecular containers. J Am Chem Soc (2010) 0.90
Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields. J Comput Aided Mol Des (2012) 0.90
Acyclic cucurbit[n]uril-type molecular containers: influence of aromatic walls on their function as solubilizing excipients for insoluble drugs. J Med Chem (2014) 0.90
Molecular clips that undergo heterochiral aggregation and self-sorting. Angew Chem Int Ed Engl (2002) 0.90
Overcoming dissipation in the calculation of standard binding free energies by ligand extraction. J Comput Chem (2013) 0.89