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Permeation rates of oxygen through a lipid bilayer using replica exchange transition interface sampling
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- Journal Article
- A1
- open access
Sampling efficiency of the counting method for permeability calculations estimated with the inhomogeneous solubility–diffusion model
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Oxygen permeation pathways through phospholipid membranes in the liquid ordered and liquid disordered phases
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Inhomogeneous solubility-diffusion model gives insight in efficacy of counting crossings method to calculate the membrane permeability
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Path sampling methodology for membrane permeability simulations
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- Journal Article
- A1
- open access
Membrane permeability of small molecules from unbiased molecular dynamics simulations
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- Journal Article
- A1
- open access
The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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Correction to “Shape-Selective Diffusion of Olefins in 8-Ring Solid Acid Microporous Zeolites”
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Position-dependent diffusion tensors in anisotropic media from simulation : oxygen transport in and through membranes
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- Journal Article
- A1
- open access
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks