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- Conference Paper
- C3
- open access
Path sampling methods for protein-ligand binding kinetics
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- Journal Article
- A1
- open access
Membrane permeability of small molecules from unbiased molecular dynamics simulations
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Assessing counting method efficacy in cell membrane permeability calculations
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- Journal Article
- A1
- open access
Permeability of membranes in the liquid ordered and liquid disordered phases
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- Journal Article
- A1
- open access
Membrane permeability: characteristic times and lengths for oxygen, and a simulation-based test of the inhomogeneous solubility-diffusion model
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Effect of chain unsaturation and temperature on oxygen diffusion through lipid membranes from 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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Discovery of mycobacterium tuberculosis InhA inhibitors by binding sites comparison and ligands prediction