The dynamics and energetics of water permeation and proton exclusion in aquaporins
BL de Groot, H Grubmüller - Current opinion in structural biology, 2005 - Elsevier
Aquaporins and aquaglyceroporins are passive membrane channels that, in many species,
facilitate highly efficient yet strictly selective permeation of water and small solutes across …
facilitate highly efficient yet strictly selective permeation of water and small solutes across …
Molecular dynamics simulations of proteins in lipid bilayers
With recent advances in X-ray crystallography of membrane proteins promising many new
high-resolution structures, molecular dynamics simulations will become increasingly …
high-resolution structures, molecular dynamics simulations will become increasingly …
GROMACS: fast, flexible, and free
This article describes the software suite GROMACS (Groningen MAchine for Chemical
Simulation) that was developed at the University of Groningen, The Netherlands, in the early …
Simulation) that was developed at the University of Groningen, The Netherlands, in the early …
Point mutations in the aromatic/arginine region in aquaporin 1 allow passage of urea, glycerol, ammonia, and protons
E Beitz, B Wu, LM Holm, JE Schultz… - Proceedings of the …, 2006 - National Acad Sciences
Water-specific aquaporins (AQP), such as the prototypical mammalian AQP1, stringently
exclude the passage of solutes, ions, and even protons. Supposedly, this is accomplished …
exclude the passage of solutes, ions, and even protons. Supposedly, this is accomplished …
Controllable water channel gating of nanometer dimensions
The dynamics of water molecules in a single-walled carbon nanotube (SWNT) under
continuous deformations was studied with molecular dynamics simulations. The flux and …
continuous deformations was studied with molecular dynamics simulations. The flux and …
Freeze-fracture and immunogold analysis of aquaporin-4 (AQP4) square arrays, with models of AQP4 lattice assembly
JE Rash, KGV Davidson, T Yasumura, CS Furman - Neuroscience, 2004 - Elsevier
Each day, approximately 0.5–0.9 l of water diffuses through (primarily) aquaporin-1 (AQP1)
channels in the human choroid plexus, into the cerebrospinal fluid of the brain ventricles and …
channels in the human choroid plexus, into the cerebrospinal fluid of the brain ventricles and …
Single-channel water permeabilities of Escherichia coli aquaporins AqpZ and GlpF
MØ Jensen, OG Mouritsen - Biophysical journal, 2006 - cell.com
From equilibrium molecular dynamics simulations we have determined single-channel water
permeabilities for Escherichia coli aquaporin Z (AqpZ) and aquaglyceroporin GlpF with the …
permeabilities for Escherichia coli aquaporin Z (AqpZ) and aquaglyceroporin GlpF with the …
Electricity resonance-induced fast transport of water through nanochannels
We performed molecular dynamics simulations to study water permeation through a single-
walled carbon nanotube with electrical interference. It was found that the water net flux …
walled carbon nanotube with electrical interference. It was found that the water net flux …
Molecular mechanisms of how mercury inhibits water permeation through aquaporin-1: understanding by molecular dynamics simulation
Y Hirano, N Okimoto, I Kadohira, M Suematsu… - Biophysical journal, 2010 - cell.com
Aquaporin (AQP) functions as a water-conducting pore. Mercury inhibits the water
permeation through AQP. Although site-directed mutagenesis has shown that mercury binds …
permeation through AQP. Although site-directed mutagenesis has shown that mercury binds …
Potential of mean force calculations of ligand binding to ion channels from Jarzynski's equality and umbrella sampling
Potential of mean force (PMF) calculations provide a reliable method for determination of the
absolute binding free energies for protein-ligand systems. The common method used for this …
absolute binding free energies for protein-ligand systems. The common method used for this …