All Stories

  1. Modeling thermodiffusion in aqueous sodium chloride solutions—Which water model is best?
  2. Enhancing the efficacy of cation-independent mannose 6-phosphate receptor inhibitors by intracellular delivery
  3. A functional correlate of severity in alternating hemiplegia of childhood
  4. Modeling Selective Transport and Desalination in Nanotubes
  5. Force-Free Transition from Closed to Open MscL: A Molecular Dynamics Study
  6. Locating the Route of Entry and Binding Sites of Benzocaine and Phenytoin in a Bacterial Voltage Gated Sodium Channel
  7. Thermostat choice significantly influences water flow rates in molecular dynamics studies of carbon nanotubes
  8. Binding and Channeling of Alternative Substrates in the Enzyme DmpFG: a Molecular Dynamics Study
  9. Investigating the size and dynamics of voltage-gated sodium channel fenestrations
  10. Multi-ion versus single-ion conduction mechanisms can yield current rectification in biological ion channels
  11. What Have We Learnt About the Mechanisms of Rapid Water Transport, Ion Rejection and Selectivity in Nanopores from Molecular Simulation?
  12. The confined space inside carbon nanotubes can dictate the stereo- and regioselectivity of Diels–Alder reactions
  13. A mechanical nanogate based on a carbon nanotube for reversible control of ion conduction
  14. Accounting for dye diffusion and orientation when relating FRET measurements to distances: three simple computational methods
  15. Do bifunctional labels solve the problem of dye diffusion in FRET analysis?
  16. Pharmacological Insights and Quirks of Bacterial Sodium Channels
  17. Molecular dynamics simulation of the partitioning of benzocaine and phenytoin into a lipid bilayer
  18. Bioinspired Graphene Nanopores with Voltage-Tunable Ion Selectivity for Na + and K +
  19. Response to Comment on “Experimental Energy Barriers to Anions Transporting through Nanofiltration Membranes”
  20. Ice-like Water Structure in Carbon Nanotube (8,8) Induces Cationic Hydration Enhancement
  21. An Entropic Mechanism of Generating Selective Ion Binding in Macromolecules
  22. Experimental Energy Barriers to Anions Transporting through Nanofiltration Membranes
  23. Quantitative Förster resonance energy transfer efficiency measurements using simultaneous spectral unmixing of excitation and emission spectra
  24. Na + /Ca 2+ selectivity in the bacterial voltage-gated sodium channel NavAb
  25. How does overcoordination create ion selectivity?
  26. Simulations of Guest Transport in Clathrates of Dianin’s Compound and Hydroquinone
  27. Selectivity between Sodium, Calcium and Potassium Ions in Bacterial Sodium and Calcium Channels
  28. Structural Investigation of MscL Gating Using Experimental Data and Coarse Grained MD Simulations
  29. The Importance of Dehydration in Determining Ion Transport in Narrow Pores
  30. Biological Channeling of a Reactive Intermediate in the Bifunctional Enzyme DmpFG
  31. Mechanism of Ion Permeation and Selectivity in a Voltage Gated Sodium Channel
  32. The role of thermodynamics and kinetics in ligand binding to G-quadruplex DNA
  33. Computational study of methyl group dynamics in the hydroquinoneclathrate of acetonitrile
  34. Quantifying barriers to monovalent anion transport in narrow non-polar pores
  35. Ion Permeation and Selectivity in a Voltage Gated Sodium Channel
  36. The Biomolecular Channelling of a Reactive Intermediate
  37. ExiFRET: flexible tool for understanding FRET in complex geometries
  38. A Model of the Open Pore MscL Based on Experimental Data and Restrained Coarse Grained Simulations
  39. Clustering of the Mechanosensitive Ion Channels of Large and Small Conductance MscL and MscS - a FRET-Flim Study
  40. Mechanism of Concerted Hydrogen Bond Reorientation in Clathrates of Dianin’s Compound and Hydroquinone
  41. Testing the Applicability of Nernst-Planck Theory in Ion Channels: Comparisons with Brownian Dynamics Simulations
  42. Testing the Applicability of Nernst-Planck Theory in Ion Channels
  43. Modeling of the Open-Channel Structure of Mscl Using Restrained Simulations
  44. Mapping the Importance of 4 factors in Creating Monovalent Ion Selectivity in Biological Molecules
  45. Anomalous decline of water transport in covalently modified carbon nanotube membranes
  46. Testing the use of molecular dynamics to simulate fluorophore motions and FRET
  47. Water and ion transport through functionalised carbon nanotubes: implications for desalination technology
  48. Unraveling the relationship between structure and stabilization of triarylpyridines as G-quadruplex binding ligands
  49. Mapping the Importance of Four Factors in Creating Monovalent Ion Selectivity in Biological Molecules
  50. Fluorescent Triphenyl Substituted Maleimide Derivatives: Synthesis, Spectroscopy and Quantum Chemical Calculations
  51. Ion Conduction in Ligand-Gated Ion Channels: Brownian Dynamics Studies of Four Recent Crystal Structures
  52. Molecular dynamics simulations of structure and dynamics of organic molecular crystals
  53. Interpreting FRET in Complex Geometries
  54. Determination of Fluorophore Orientation and Energy Transfer from MD Simulations
  55. Ion Selectivity in the Aspartate Transporter GltPH
  56. The Biological Channelling of a Reactive Intermediate
  57. Role of acetylcholine receptor domains in ion selectivity
  58. Intrinsic Ion Selectivity of Narrow Hydrophobic Pores
  59. Computational study of the transmembrane domain of the acetylcholine receptor
  60. Mapping the Common Origins of Ion Selectivity in Biological Molecules
  61. Hydrophobic Selectivity And Electrostatic Gating In Narrow Ion Channels
  62. A Site-directed FRET Confocal Microscopy Approach for Studying Conformational Changes in the Mechanosensitive Ion-channels, MscL and MscS
  63. Open Channel Structure of MscL from Spectroscopy and Simulation
  64. Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation
  65. Simulation of Structure, Orientation, and Energy Transfer between AlexaFluor Molecules Attached to MscL
  66. Bacterial mechanosensitive channels: Experiment and theory
  67. Brownian dynamics study of flux ratios in sodium channels
  68. Designing Carbon Nanotube Membranes for Efficient Water Desalination
  69. Computational Studies of the Bacterial Mechanosensitive Channels
  70. The Predominant Role of Coordination Number in Potassium Channel Selectivity
  71. Conduction Properties of KcsA Measured Using Brownian Dynamics with Flexible Carbonyl Groups in the Selectivity Filter
  72. Redox Control of Calcium Channels: From Mechanisms to Therapeutic Opportunities
  73. Determination of the Orientational Distribution and Orientation Factor for Transfer between Membrane-Bound Fluorophores using a Confocal Microscope
  74. Brownian dynamics investigation into the conductance state of the MscS channel crystal structure
  75. An Energy-Efficient Gating Mechanism in the Acetylcholine Receptor Channel Suggested by Molecular and Brownian Dynamics
  76. Understanding ion channel selectivity and gating and their role in cellular signalling
  77. A Flexible Approach to the Calculation of Resonance Energy Transfer Efficiency between Multiple Donors and Acceptors in Complex Geometries
  78. Conformational Changes Involved in MscL Channel Gating Measured using FRET Spectroscopy
  79. The Fast Gating Mechanism in ClC-0 Channels
  80. Electrostatic basis of valence selectivity in cationic channels
  81. A model of sodium channels
  82. Three computational methods for studying permeation, selectivity and dynamics in biological ion channels
  83. Influence of protein flexibility on the electrostatic energy landscape in gramicidin A
  84. Theoretical conformation of the closed and open states of the acetylcholine receptor channel
  85. Permeation dynamics of chloride ions in the ClC-0 and ClC-1 channels
  86. Conduction Mechanisms of Chloride Ions in ClC-Type Channels
  87. Dielectric Self-Energy in Poisson-Boltzmann and Poisson-Nernst-Planck Models of Ion Channels
  88. Continuum Electrostatics Fails to Describe Ion Permeation in the Gramicidin Channel
  89. Reservoir Boundaries in Brownian Dynamics Simulations of Ion Channels
  90. Mechanisms of Permeation and Selectivity in Calcium Channels
  91. Structure and Physiological Role of Ion Channels Studied by Fluorescence Spectroscopy
  92. Tests of Continuum Theories as Models of Ion Channels. I. Poisson−Boltzmann Theory versus Brownian Dynamics
  93. Tests of Continuum Theories as Models of Ion Channels. II. Poisson–Nernst–Planck Theory versus Brownian Dynamics
  94. Calcium Channels