Published in Protein Sci on March 01, 2005
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Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists. Proc Natl Acad Sci U S A (2004) 1.63
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Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive. J Am Chem Soc (2009) 1.27
The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists. Proc Natl Acad Sci U S A (2004) 1.26
New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation. Phys Rev Lett (2004) 1.25
Predictions of CCR1 chemokine receptor structure and BX 471 antagonist binding followed by experimental validation. J Biol Chem (2006) 1.24
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The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation. J Am Chem Soc (2012) 1.17
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Interaction of E. coli outer-membrane protein A with sugars on the receptors of the brain microvascular endothelial cells. Proteins (2003) 1.12
Structural characterization of unsaturated phosphatidylcholines using traveling wave ion mobility spectrometry. Anal Chem (2009) 1.12
The role of conformational ensembles in ligand recognition in G-protein coupled receptors. J Am Chem Soc (2011) 1.12
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On the impact of steric and electronic properties of ligands on gold(I)-catalyzed cycloaddition reactions. Org Lett (2009) 1.09
Temperature dependence of blue phosphorescent cyclometalated Ir(III) complexes. J Am Chem Soc (2009) 1.09
Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey. Org Biomol Chem (2009) 1.08
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The gas phase reaction of singlet dioxygen with water: a water-catalyzed mechanism. Proc Natl Acad Sci U S A (2002) 1.07
A computational model relating structure and reactivity in enantioselective oxidations of secondary alcohols by (-)-sparteine-Pd(II) complexes. J Am Chem Soc (2004) 1.06
Mechanistic study of gold(I)-catalyzed intermolecular hydroamination of allenes. J Am Chem Soc (2010) 1.05
Modeling the human PTC bitter-taste receptor interactions with bitter tastants. J Mol Model (2006) 1.05
First-principles investigation of anistropic hole mobilities in organic semiconductors. J Phys Chem B (2009) 1.05
The MPSim-Dock hierarchical docking algorithm: application to the eight trypsin inhibitor cocrystals. J Comput Chem (2005) 1.04
Genetically encoded photo-cross-linkers map the binding site of an allosteric drug on a G protein-coupled receptor. ACS Chem Biol (2012) 1.04
An electrochemical color-switchable RGB dye: tristable [2]catenane. J Am Chem Soc (2005) 1.04
Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist. Proc Natl Acad Sci U S A (2006) 1.03
Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations. J Phys Chem B (2010) 1.02
Density-dependent liquid nitromethane decomposition: molecular dynamics simulations based on ReaxFF. J Phys Chem A (2011) 1.01
The stability of Seeman JX DNA topoisomers of paranemic crossover (PX) molecules as a function of crossover number. Nucleic Acids Res (2004) 1.01
3D structure prediction of TAS2R38 bitter receptors bound to agonists phenylthiocarbamide (PTC) and 6-n-propylthiouracil (PROP). J Chem Inf Model (2012) 1.01
Two metals are better than one in the gold catalyzed oxidative heteroarylation of alkenes. J Am Chem Soc (2011) 1.01
Entropy and the driving force for the filling of carbon nanotubes with water. Proc Natl Acad Sci U S A (2011) 1.01
Oxygen atom transfer and oxidative water incorporation in cuboidal Mn3MO(n) complexes based on synthetic, isotopic labeling, and computational studies. J Am Chem Soc (2013) 1.00
Conformations of N-heterocyclic carbene ligands in ruthenium complexes relevant to olefin metathesis. J Am Chem Soc (2009) 1.00
Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches. Proc Natl Acad Sci U S A (2011) 1.00
Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family. Am J Physiol Gastrointest Liver Physiol (2009) 1.00
Radically enhanced molecular switches. J Am Chem Soc (2012) 1.00
Mechanistic analysis of hydroarylation catalysts. J Am Chem Soc (2004) 1.00
Phosphoramidite gold(I)-catalyzed diastereo- and enantioselective synthesis of 3,4-substituted pyrrolidines. J Am Chem Soc (2011) 1.00