Published in Biophys J on May 12, 2006
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Crystal structure of a yeast aquaporin at 1.15 angstrom reveals a novel gating mechanism. PLoS Biol (2009) 1.41
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Speeding up parallel GROMACS on high-latency networks. J Comput Chem (2007) 1.23
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Functional dynamics in the voltage-dependent anion channel. Proc Natl Acad Sci U S A (2010) 1.13
Mechanism of hyaluronan degradation by Streptococcus pneumoniae hyaluronate lyase. Structures of complexes with the substrate. J Biol Chem (2002) 1.13
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Ubiquitin dynamics in complexes reveal molecular recognition mechanisms beyond induced fit and conformational selection. PLoS Comput Biol (2012) 1.04
Aquaporin-9 protein is the primary route of hepatocyte glycerol uptake for glycerol gluconeogenesis in mice. J Biol Chem (2011) 1.04
β-Barrel mobility underlies closure of the voltage-dependent anion channel. Structure (2012) 1.04
The atomistic mechanism of conformational transition in adenylate kinase: a TEE-REX molecular dynamics study. Structure (2008) 1.03
Dynamics and energetics of permeation through aquaporins. What do we learn from molecular dynamics simulations? Handb Exp Pharmacol (2009) 1.02
Voltage-regulated water flux through aquaporin channels in silico. Biophys J (2010) 1.01
Determinants of water permeability through nanoscopic hydrophilic channels. Biophys J (2009) 1.01
Conformational transitions upon ligand binding: holo-structure prediction from apo conformations. PLoS Comput Biol (2010) 1.01
Molecular driving forces defining lipid positions around aquaporin-0. Proc Natl Acad Sci U S A (2012) 0.99
Potentials of mean force and permeabilities for carbon dioxide, ammonia, and water flux across a Rhesus protein channel and lipid membranes. J Am Chem Soc (2010) 0.97
Mobility of a one-dimensional confined file of water molecules as a function of file length. Phys Rev Lett (2006) 0.95
Toward a consensus model of the HERG potassium channel. ChemMedChem (2010) 0.95
The 4.5 A structure of human AQP2. J Mol Biol (2005) 0.94
Partial least-squares functional mode analysis: application to the membrane proteins AQP1, Aqy1, and CLC-ec1. Biophys J (2012) 0.94
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A designed conformational shift to control protein binding specificity. Angew Chem Int Ed Engl (2014) 0.93
The molecular mechanism of toxin-induced conformational changes in a potassium channel: relation to C-type inactivation. Structure (2008) 0.92
Discovery of novel human aquaporin-1 blockers. ACS Chem Biol (2012) 0.92
Molecular dynamics simulations of protein G challenge NMR-derived correlated backbone motions. Angew Chem Int Ed Engl (2005) 0.91
Population shuffling of protein conformations. Angew Chem Int Ed Engl (2014) 0.91
Crystal structure and functional mechanism of a human antimicrobial membrane channel. Proc Natl Acad Sci U S A (2013) 0.91
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Is TEA an inhibitor for human Aquaporin-1? Pflugers Arch (2008) 0.90
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Dynamics and energetics of solute permeation through the Plasmodium falciparum aquaglyceroporin. Phys Chem Chem Phys (2010) 0.88
Spontaneous quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulation. PLoS Comput Biol (2010) 0.86
The identification of novel, high affinity AQP9 inhibitors in an intracellular binding site. Mol Membr Biol (2013) 0.85
Towards computational specificity screening of DNA-binding proteins. Nucleic Acids Res (2011) 0.85
pmx: Automated protein structure and topology generation for alchemical perturbations. J Comput Chem (2014) 0.84
Molecular dynamics simulations using temperature-enhanced essential dynamics replica exchange. Biophys J (2007) 0.84
Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps. Proteins (2007) 0.84
Ligand-release pathways in the pheromone-binding protein of Bombyx mori. Structure (2006) 0.83
Phosphorylation of rat aquaporin-4 at Ser(111) is not required for channel gating. Glia (2013) 0.83
Computer simulations of structure-activity relationships for HERG channel blockers. Biochemistry (2011) 0.82
Mapping the conformational dynamics and pathways of spontaneous steric zipper Peptide oligomerization. PLoS One (2011) 0.82
Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations. Biophys J (2005) 0.81
Alternate structural conformations of Streptococcus pneumoniae hyaluronan lyase: insights into enzyme flexibility and underlying molecular mechanism of action. J Mol Biol (2006) 0.81
Probing the energy landscape of activation gating of the bacterial potassium channel KcsA. PLoS Comput Biol (2013) 0.81
A molecular switch driving inactivation in the cardiac K+ channel HERG. PLoS One (2012) 0.81
Binding of glutamate to the umami receptor. Biophys Chem (2010) 0.80
Design of peptide-membrane interactions to modulate single-file water transport through modified gramicidin channels. Biophys J (2012) 0.80
Not only enthalpy: large entropy contribution to ion permeation barriers in single-file channels. Biophys J (2008) 0.79
The thermodynamic influence of trapped water molecules on a protein-ligand interaction. Angew Chem Int Ed Engl (2009) 0.79
Spontaneous aggregation of the insulin-derived steric zipper peptide VEALYL results in different aggregation forms with common features. J Mol Biol (2014) 0.79
Domain motions of hyaluronan lyase underlying processive hyaluronan translocation. Proteins (2009) 0.79
Collective dynamics underlying allosteric transitions in hemoglobin. PLoS Comput Biol (2013) 0.79
Optimal superpositioning of flexible molecule ensembles. Biophys J (2013) 0.77
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How the dynamics of the metal-binding loop region controls the acid transition in cupredoxins. Biochemistry (2013) 0.76
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Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. J Chem Theory Comput (2017) 0.75
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