Computational Studies of Membrane Channels

VMD: Visual molecular dynamics

1996 • 54,630 citations

A quantitative description of membrane current and its application to conduction and excitation in nerve

1952 • 21,965 citations

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

1983 • 14,615 citations

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

1998 • 13,827 citations

The Structure of the Potassium Channel: Molecular Basis of K ⁺ Conduction and Selectivity

1998 • 6,595 citations

Nonequilibrium Equality for Free Energy Differences

1997 • 4,832 citations

Water conduction through the hydrophobic channel of a carbon nanotube

2001 • 3,341 citations

Statistical Mechanics of Fluid Mixtures

1935 • 3,283 citations

High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

1954 • 2,894 citations

Optimized Monte Carlo data analysis

1989 • 2,506 citations

NAMD2: Greater Scalability for Parallel Molecular Dynamics

1999 • 2,396 citations

Free energy calculations: Applications to chemical and biochemical phenomena

1993 • 2,045 citations

Chemistry of ion coordination and hydration revealed by a K+ channel–Fab complex at 2.0 Å resolution

2001 • 2,033 citations

Appearance of Water Channels in Xenopus Oocytes Expressing Red Cell CHIP28 Protein

1992 • 1,979 citations

Dynamics of folded proteins

1977 • 1,929 citations

X-ray structure of a voltage-dependent K+ channel

2003 • 1,786 citations

Structural determinants of water permeation through aquaporin-1

2000 • 1,710 citations

Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid

1974 • 1,340 citations

Crystal structure and mechanism of a calcium-gated potassium channel

2002 • 1,338 citations

The open pore conformation of potassium channels

2002 • 1,192 citations

Climatic Impact of Tropical Lowland Deforestation on Nearby Montane Cloud Forests

2001 • 1,128 citations

Structural basis of water-specific transport through the AQP1 water channel

2001 • 1,105 citations

The potassium permeability of a giant nerve fibre

1955 • 1,094 citations

Structure of a Glycerol-Conducting Channel and the Basis for Its Selectivity

2000 • 980 citations

Free energy reconstruction from nonequilibrium single-molecule pulling experiments

2001 • 935 citations

Control of the Selectivity of the Aquaporin Water Channel Family by Global Orientational Tuning

2002 • 883 citations

Calculating potentials of mean force from steered molecular dynamics simulations

2004 • 871 citations

Water Permeation Across Biological Membranes: Mechanism and Dynamics of Aquaporin-1 and GlpF

2001 • 844 citations

Cellular and Molecular Biology of the Aquaporin Water Channels

1999 • 823 citations

Crystal Structure of the Potassium Channel KirBac1.1 in the Closed State

2003 • 782 citations

Energetics of ion conduction through the K+ channel

2001 • 768 citations

The tobacco aquaporin NtAQP1 is a membrane CO2 pore with physiological functions

2003 • 625 citations

The Role of Aquaporins in Root Water Uptake

2002 • 590 citations

Structural Rearrangements Underlying K ⁺ -Channel Activation Gating

1999 • 553 citations

Computational Biochemistry and Biophysics

2001 • 485 citations

The Cavity and Pore Helices in the KcsA K ⁺ Channel: Electrostatic Stabilization of Monovalent Cations

1999 • 431 citations

Ion permeation mechanism of the potassium channel

2000 • 423 citations

Energetics of glycerol conduction through aquaglyceroporin GlpF

2002 • 359 citations

Role of a Single Aquaporin Isoform in Root Water Uptake

2003 • 358 citations

Theory and Simulation of Water Permeation in Aquaporin-1

2004 • 340 citations

Kcsa

2001 • 338 citations

Blocker protection in the pore of a voltage-gated K+ channel and its structural implications

2000 • 336 citations

Molecular Dynamics of the KcsA K+ Channel in a Bilayer Membrane

2000 • 331 citations

An Empirical Potential Energy Function for Phospholipids: Criteria for Parameter Optimization and Applications

1996 • 326 citations

Biological membranes : a molecular perspective from computation and experiment

1996 • 315 citations

Single Streptomyces lividans K+ Channels

1999 • 297 citations

Architecture and Selectivity in Aquaporins: 2.5 Å X-Ray Structure of Aquaporin Z

2003 • 292 citations

Structure and dynamics of a proton wire: a theoretical study of H+ translocation along the single-file water chain in the gramicidin A channel

1996 • 290 citations

Understanding nature's design for a nanosyringe

2004 • 281 citations

Simulations of Ion Permeation Through a Potassium Channel: Molecular Dynamics of KcsA in a Phospholipid Bilayer

2000 • 280 citations

The Mechanism of Proton Exclusion in the Aquaporin-1 Water Channel

2003 • 278 citations

Molecular Architecture of Full-Length KcsA

2001 • 246 citations

A microscopic view of ion conduction through the K+ channel

2003 • 234 citations

Aquaporins: Phylogeny, Structure, and Physiology of Water Channels

1999 • 225 citations

Reconstitution and functional comparison of purified GlpF and AqpZ, the glycerol and water channels from Escherichia coli

2001 • 207 citations

Biological membranes. A molecular perspective from computation and experiment

1997 • 199 citations

Structure and dynamics of ion transport through gramicidin A

1984 • 180 citations

What Really Prevents Proton Transport through Aquaporin? Charge Self-Energy versus Proton Wire Proposals

2003 • 169 citations

Electrostatic Tuning of Permeation and Selectivity in Aquaporin Water Channels

2003 • 166 citations

Molecular Basis of Proton Blockage in Aquaporins

2004 • 165 citations

Ion Channels, Permeation, and Electrostatics: Insight into the Function of KcsA

2000 • 164 citations

The mechanism of proton exclusion in aquaporin channels

2004 • 163 citations

Gating of MscL Studied by Steered Molecular Dynamics

2003 • 157 citations

The Mechanism of Glycerol Conduction in Aquaglyceroporins

2001 • 150 citations

Potassium and Sodium Binding to the Outer Mouth of the K⁺ Channel

1999 • 140 citations

A refined structure of human aquaporin‐1

2001 • 134 citations

A Mutant KcsA K+ Channel with Altered Conduction Properties and Selectivity Filter Ion Distribution

2004 • 130 citations

Voltage-Dependent Insertion of Alamethicin at Phospholipid/Water and Octane/Water Interfaces

2001 • 118 citations

Theoretical and computational models of ion channels

2002 • 116 citations

K+/Na+ selectivity of the KcsA potassium channel from microscopic free energy perturbation calculations

2001 • 110 citations

Rotational movement during cyclic nucleotide-gated channel opening

2001 • 109 citations

Highly selective water channel activity measured by voltage clamp: Analysis of planar lipid bilayers reconstituted with purified AqpZ

2001 • 101 citations

Mechanisms of Selectivity in Channels and Enzymes Studied with Interactive Molecular Dynamics

2003 • 97 citations

Water Permeation through Gramicidin A: Desformylation and the Double Helix: A Molecular Dynamics Study

2002 • 93 citations

Aquaporins and disease: lessons from mice to humans

2002 • 74 citations

Glycerol Conductance and Physical Asymmetry of the Escherichia coli Glycerol Facilitator GlpF

2003 • 57 citations

Open-State Models of a Potassium Channel

2002 • 53 citations

Large Scale Simulation of Protein Mechanics and Function

2003 • 41 citations

Critical assessment of a proposed model of Shaker

2004 • 39 citations