Ion conduction through the hERG potassium channel.

PubWeight™: 0.76‹?›

🔗 View Article (PMC 3487835)

Published in PLoS One on November 02, 2012

Authors

Luisa Ceccarini1, Matteo Masetti, Andrea Cavalli, Maurizio Recanatini

Author Affiliations

1: Department of Pharmacy and Biotechnology, University of Bologna, Bologna, Italy.

Articles cited by this

VMD: visual molecular dynamics. J Mol Graph (1996) 117.02

Scalable molecular dynamics with NAMD. J Comput Chem (2005) 59.49

The structure of the potassium channel: molecular basis of K+ conduction and selectivity. Science (1998) 39.86

The potassium permeability of a giant nerve fibre. J Physiol (1955) 27.53

Development and testing of a general amber force field. J Comput Chem (2004) 23.29

Comparison of multiple Amber force fields and development of improved protein backbone parameters. Proteins (2006) 22.80

X-ray structure of a voltage-dependent K+ channel. Nature (2003) 14.50

Chemistry of ion coordination and hydration revealed by a K+ channel-Fab complex at 2.0 A resolution. Nature (2001) 13.76

Potassium channels as multi-ion single-file pores. J Gen Physiol (1978) 11.01

Escaping free-energy minima. Proc Natl Acad Sci U S A (2002) 7.98

HERG, a human inward rectifier in the voltage-gated potassium channel family. Science (1995) 7.26

Mutations in the K+ channel signature sequence. Biophys J (1994) 6.81

hERG potassium channels and cardiac arrhythmia. Nature (2006) 6.63

The inward rectification mechanism of the HERG cardiac potassium channel. Nature (1996) 6.29

Energetics of ion conduction through the K+ channel. Nature (2001) 5.69

Energetic optimization of ion conduction rate by the K+ selectivity filter. Nature (2001) 5.45

Determination of alkali and halide monovalent ion parameters for use in explicitly solvated biomolecular simulations. J Phys Chem B (2008) 4.68

Varieties of calcium-activated potassium channels. Annu Rev Physiol (1989) 4.66

Inward rectifier potassium channels. Annu Rev Physiol (1997) 4.53

Fast inactivation causes rectification of the IKr channel. J Gen Physiol (1996) 3.88

Ion permeation mechanism of the potassium channel. Nature (2000) 3.32

Molecular determinants for activation and inactivation of HERG, a human inward rectifier potassium channel. J Physiol (1996) 3.29

KcsA: it's a potassium channel. J Gen Physiol (2001) 3.23

Computational studies of membrane channels. Structure (2004) 2.61

A gate in the selectivity filter of potassium channels. Structure (2005) 2.50

Principles of conduction and hydrophobic gating in K+ channels. Proc Natl Acad Sci U S A (2010) 2.47

A microscopic view of ion conduction through the K+ channel. Proc Natl Acad Sci U S A (2003) 2.24

International Union of Pharmacology. XLI. Compendium of voltage-gated ion channels: potassium channels. Pharmacol Rev (2003) 2.05

On the importance of atomic fluctuations, protein flexibility, and solvent in ion permeation. J Gen Physiol (2004) 1.88

Novel gain-of-function mechanism in K(+) channel-related long-QT syndrome: altered gating and selectivity in the HERG1 N629D mutant. Circ Res (2000) 1.81

Molecular basis of ion selectivity, block, and rectification of the inward rectifier Kir3.1/Kir3.4 K(+) channel. J Biol Chem (2003) 1.79

From A to B in free energy space. J Chem Phys (2007) 1.74

Equilibrium free energies from nonequilibrium metadynamics. Phys Rev Lett (2006) 1.54

A mutant KcsA K(+) channel with altered conduction properties and selectivity filter ion distribution. J Mol Biol (2004) 1.46

The ionization state and the conformation of Glu-71 in the KcsA K(+) channel. Biophys J (2002) 1.41

Atypical mechanism of conduction in potassium channels. Proc Natl Acad Sci U S A (2009) 1.41

Single HERG delayed rectifier K+ channels expressed in Xenopus oocytes. Am J Physiol (1997) 1.37

Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics. J Phys Chem B (2006) 1.29

Pathways of HERG inactivation. Am J Physiol (1999) 1.22

Filter flexibility in a mammalian K channel: models and simulations of Kir6.2 mutants. Biophys J (2003) 1.17

KirBac1.1: it's an inward rectifying potassium channel. J Gen Physiol (2009) 1.14

The HERG K+ channel: progress in understanding the molecular basis of its unusual gating kinetics. Eur Biophys J (2003) 1.11

Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations. Biochemistry (2008) 1.10

Effects of outer mouth mutations on hERG channel function: a comparison with similar mutations in the Shaker channel. Biophys J (1999) 1.10

Unidirectional fluxes in saturated single-file pores of biological and artificial membranes. I. Pores containing no more than one vacancy. J Theor Biol (1979) 1.07

Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields. J Comput Chem (2008) 1.05

Probing the outer mouth structure of the HERG channel with peptide toxin footprinting and molecular modeling. Biophys J (2007) 0.99

K+ conduction in the selectivity filter of potassium channels is monitored by the charge distribution along their sequence. Biophys J (2006) 0.95

Gating of a pH-sensitive K(2P) potassium channel by an electrostatic effect of basic sensor residues on the selectivity filter. PLoS One (2011) 0.88

Unified modeling of conductance kinetics for low- and high-conductance potassium ion channels. Phys Rev E Stat Nonlin Soft Matter Phys (2006) 0.84

Molecular dynamics and continuum electrostatics studies of inactivation in the HERG potassium channel. J Phys Chem B (2007) 0.81

Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies. J Comput Chem (2008) 0.79

Articles by these authors

CASD-NMR: critical assessment of automated structure determination by NMR. Nat Methods (2009) 2.50

Structure of an intermediate state in protein folding and aggregation. Science (2012) 2.24

Multi-target-directed ligands to combat neurodegenerative diseases. J Med Chem (2008) 1.81

Prediction of aggregation rate and aggregation-prone segments in polypeptide sequences. Protein Sci (2005) 1.80

Fast and accurate predictions of protein NMR chemical shifts from interatomic distances. J Am Chem Soc (2009) 1.75

Safety of non-antiarrhythmic drugs that prolong the QT interval or induce torsade de pointes: an overview. Drug Saf (2002) 1.62

The role of aromaticity, exposed surface, and dipole moment in determining protein aggregation rates. Protein Sci (2004) 1.50

A catalytically silent FAAH-1 variant drives anandamide transport in neurons. Nat Neurosci (2011) 1.50

Inhibition of the renin-angiotensin system in chronic kidney disease: a critical look to single and dual blockade. Nephron Clin Pract (2009) 1.46

A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction. Structure (2008) 1.45

QT prolongation through hERG K(+) channel blockade: current knowledge and strategies for the early prediction during drug development. Med Res Rev (2005) 1.42

Using NMR chemical shifts as structural restraints in molecular dynamics simulations of proteins. Structure (2010) 1.36

Protein conformational transitions: the closure mechanism of a kinase explored by atomistic simulations. J Am Chem Soc (2009) 1.32

Calpain-1 regulates Bax and subsequent Smac-dependent caspase-3 activation in neutrophil apoptosis. J Biol Chem (2003) 1.31

Toward a pharmacophore for drugs inducing the long QT syndrome: insights from a CoMFA study of HERG K(+) channel blockers. J Med Chem (2002) 1.27

Blind testing of routine, fully automated determination of protein structures from NMR data. Structure (2012) 1.23

Characterization of the conformational equilibrium between the two major substates of RNase A using NMR chemical shifts. J Am Chem Soc (2012) 1.20

Single-molecule pulling simulations can discern active from inactive enzyme inhibitors. J Am Chem Soc (2010) 1.19

Analysis of the distributed computing approach applied to the folding of a small beta peptide. Proc Natl Acad Sci U S A (2003) 1.13

Galloflavin (CAS 568-80-9): a novel inhibitor of lactate dehydrogenase. ChemMedChem (2011) 1.12

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition. Proc Natl Acad Sci U S A (2010) 1.12

Insight into the kinetic of amyloid beta (1-42) peptide self-aggregation: elucidation of inhibitors' mechanism of action. Chembiochem (2007) 1.10

Accurate random coil chemical shifts from an analysis of loop regions in native states of proteins. J Am Chem Soc (2009) 1.07

Probing the binding sites and mechanisms of action of two human ether-a-go-go-related gene channel activators, 1,3-bis-(2-hydroxy-5-trifluoromethyl-phenyl)-urea (NS1643) and 2-[2-(3,4-dichloro-phenyl)-2,3-dihydro-1H-isoindol-5-ylamino]-nicotinic acid (PD307243). Mol Pharmacol (2008) 1.05

Multi-target-directed drug design strategy: from a dual binding site acetylcholinesterase inhibitor to a trifunctional compound against Alzheimer's disease. J Med Chem (2007) 1.05

Structure-based prediction of methyl chemical shifts in proteins. J Biomol NMR (2011) 1.04

Exploring complex protein-ligand recognition mechanisms with coarse metadynamics. J Phys Chem B (2009) 1.03

Nonsteroidal aromatase inhibitors: recent advances. Med Res Rev (2002) 1.02

A comparative study on the application of hierarchical-agglomerative clustering approaches to organize outputs of reiterated docking runs. J Chem Inf Model (2006) 1.02

A structural model of agonist binding to the alpha3beta4 neuronal nicotinic receptor. Br J Pharmacol (2003) 1.02

3-(4-[[Benzyl(methyl)amino]methyl]phenyl)-6,7-dimethoxy-2H-2-chromenone (AP2238) inhibits both acetylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation: a dual function lead for Alzheimer's disease therapy. J Med Chem (2003) 0.99

Systematic exploitation of multiple receptor conformations for virtual ligand screening. PLoS One (2011) 0.99

Prediction of local structural stabilities of proteins from their amino acid sequences. Structure (2007) 0.99

Phytoestrogens in postmenopause: the state of the art from a chemical, pharmacological and regulatory perspective. Curr Med Chem (2014) 0.96

Three-dimensional model of the human aromatase enzyme and density functional parameterization of the iron-containing protoporphyrin IX for a molecular dynamics study of heme-cysteinato cytochromes. Proteins (2006) 0.95

Synthesis of a small library of 2-phenoxy-1,4-naphthoquinone and 2-phenoxy-1,4-anthraquinone derivatives bearing anti-trypanosomal and anti-leishmanial activity. Bioorg Med Chem Lett (2008) 0.95

Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations. J Am Chem Soc (2011) 0.95

Catalytic metal ions and enzymatic processing of DNA and RNA. Acc Chem Res (2015) 0.94

Organism complexity anti-correlates with proteomic beta-aggregation propensity. Protein Sci (2005) 0.94

Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme. J Biol Chem (2009) 0.94

The role of fragment-based and computational methods in polypharmacology. Drug Discov Today (2011) 0.93

Determination of protein structures in the solid state from NMR chemical shifts. Structure (2008) 0.93

A small molecule targeting the multifactorial nature of Alzheimer's disease. Angew Chem Int Ed Engl (2007) 0.93

The growing problem of intradialytic hypertension. Nat Rev Nephrol (2009) 0.93

Insights into protein-protein and enzyme-substrate interactions in modular polyketide synthases. Chem Biol (2010) 0.92

Cholinesterase inhibitors: xanthostigmine derivatives blocking the acetylcholinesterase-induced beta-amyloid aggregation. J Med Chem (2005) 0.92

Cholinesterase inhibitors: SAR and enzyme inhibitory activity of 3-[omega-(benzylmethylamino)alkoxy]xanthen-9-ones. Bioorg Med Chem (2006) 0.92

Inhibition of acetylcholinesterase, beta-amyloid aggregation, and NMDA receptors in Alzheimer's disease: a promising direction for the multi-target-directed ligands gold rush. J Med Chem (2008) 0.91

Pharmacological characterization of memoquin, a multi-target compound for the treatment of Alzheimer's disease. PLoS One (2013) 0.90

hERG-related drug toxicity and models for predicting hERG liability and QT prolongation. Expert Opin Drug Metab Toxicol (2009) 0.90

Geometry, energetics, and dynamics of hydrogen bonds in proteins: structural information derived from NMR scalar couplings. J Am Chem Soc (2006) 0.89

Steered molecular dynamics simulations for studying protein-ligand interaction in cyclin-dependent kinase 5. J Chem Inf Model (2014) 0.89

Assessment of the use of NMR chemical shifts as replica-averaged structural restraints in molecular dynamics simulations to characterize the dynamics of proteins. J Phys Chem B (2013) 0.89

Synthesis, biological evaluation and molecular modelling studies of methyleneimidazole substituted biaryls as inhibitors of human 17alpha-hydroxylase-17,20-lyase (CYP17). Part I: Heterocyclic modifications of the core structure. Bioorg Med Chem (2007) 0.89

Organocatalytic asymmetric conjugate addition of 1,3-dicarbonyl compounds to maleimides. Angew Chem Int Ed Engl (2006) 0.89

Lead optimization providing a series of flavone derivatives as potent nonsteroidal inhibitors of the cytochrome P450 aromatase enzyme. J Med Chem (2006) 0.89

Enantioselective nonsteroidal aromatase inhibitors identified through a multidisciplinary medicinal chemistry approach. J Med Chem (2005) 0.89

Density functional studies on the Nazarov reaction involving cyclic systems. Chemistry (2006) 0.89

Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations. ChemMedChem (2008) 0.89

Combining galantamine and memantine in multitargeted, new chemical entities potentially useful in Alzheimer's disease. J Med Chem (2012) 0.88

Structure determination of protein-protein complexes using NMR chemical shifts: case of an endonuclease colicin-immunity protein complex. J Am Chem Soc (2008) 0.88

A catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulations. PLoS One (2012) 0.88

Computational study of the phosphoryl transfer catalyzed by a cyclin-dependent kinase. Chemistry (2007) 0.88

Multi-target-directed coumarin derivatives: hAChE and BACE1 inhibitors as potential anti-Alzheimer compounds. Bioorg Med Chem Lett (2007) 0.88

Target-related applications of first principles quantum chemical methods in drug design. Chem Rev (2006) 0.88

Identification and characterization of carprofen as a multitarget fatty acid amide hydrolase/cyclooxygenase inhibitor. J Med Chem (2012) 0.87

Design, synthesis, and biological evaluation of conformationally restricted rivastigmine analogues. J Med Chem (2004) 0.87

The role of the peripheral anionic site and cation-pi interactions in the ligand penetration of the human AChE gorge. J Am Chem Soc (2005) 0.87

Benzophenone-based derivatives: a novel series of potent and selective dual inhibitors of acetylcholinesterase and acetylcholinesterase-induced beta-amyloid aggregation. Eur J Med Chem (2011) 0.86

A binding site for nonsteroidal anti-inflammatory drugs in fatty acid amide hydrolase. J Am Chem Soc (2012) 0.86

Synthesis and structure-activity relationship (SAR) of 2-methyl-4-oxo-3-oxetanylcarbamic acid esters, a class of potent N-acylethanolamine acid amidase (NAAA) inhibitors. J Med Chem (2013) 0.86

Memoquin: a multi-target-directed ligand as an innovative therapeutic opportunity for Alzheimer's disease. Neurotherapeutics (2009) 0.86

Novel class of quinone-bearing polyamines as multi-target-directed ligands to combat Alzheimer's disease. J Med Chem (2007) 0.84

An automated docking protocol for hERG channel blockers. J Chem Inf Model (2013) 0.84

Folding of small proteins by Monte Carlo simulations with chemical shift restraints without the use of molecular fragment replacement or structural homology. J Phys Chem B (2009) 0.84

Antiproliferative agents that interfere with the cell cycle at the G1-->S transition: further development and characterization of a small library of stilbene-derived compounds. ChemMedChem (2008) 0.84