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- Journal Article
- A1
- open access
Defining permeability of curved membranes in molecular dynamics simulations
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Capric acid and myristic acid permeability enhancers in curved liposome membranes
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- Conference Paper
- C3
- open access
Understanding the mechanism of oxygen 'buffering' by caveolae using coarse grained molecular dynamics
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- Journal Article
- A1
- open access
Path sampling with memory reduction and replica exchange to reach long permeation timescales
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Understanding the role of caveolae in oxygen buffering : the effect of membrane curvature
(2023) Oxygen Transport to Tissue XLIV. In Advances in Experimental Medicine and Biology 1438. p.87-91 -
Exploring caveolae's role in oxygen 'buffering' through coarse-grained molecular dynamics
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Pushing path sampling simulations to longer timescales : reducing memory and introducing replica exchange
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- Conference Paper
- C3
- open access
Counting permeant crossings to assess the effect of membrane curvature and composition on the permeability rate
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Oxygen storage in stacked phospholipid membranes under an oxygen gradient as a model for myelin sheaths
(2022) Oxygen Transport to Tissue XLIII. In Advances in Experimental Medicine and Biology 1395. p.301-307 -
- Conference Paper
- C3
- open access
Investigating membrane curvature and composition effect on membrane permeability by counting permeant crossings
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- Conference Paper
- C3
- open access
Dissecting conformational dynamics of α-1 acid glycoprotein (AGP) : a study of glycosylated and un-glycosylated mutants
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- Conference Paper
- C3
- open access
Investigating the caveolin protein role in mitochondrial oxygen consumption
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- Conference Paper
- C3
- open access
Investigation of the orthogonal degrees of freedom in protein-drug unbinding pathways of the ABL protein using Replica Exchange Transition Interface Sampling
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- Conference Paper
- C3
- open access
Replica Exchange Transition Interface Sampling to investigate the orthogonal degrees of freedom in protein-drug unbinding pathways of the ABL protein
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- Conference Paper
- C3
- open access
Effect of membrane curvature and lipid composition on membrane permeability in liposomal drug delivery
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- Conference Paper
- C3
- open access
Mechanism of oxygen 'buffering' by caveolae
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Replica exchange transition interface sampling to simulate the kinetics of molecular transport through membranes
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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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Bringing hidden variables into the open unveils a barrier for lipid insertion into membranes
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- Journal Article
- A2
- open access
Exact non-Markovian permeability from rare event simulations
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- Conference Paper
- C3
- open access
Computational tools for protein-ligand binding kinetics in personalized medicine
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- Conference Paper
- C3
- open access
Path sampling methods for protein-ligand binding kinetics
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Assessing counting method efficacy in cell membrane permeability calculations
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Effect of chain unsaturation and temperature on oxygen diffusion through lipid membranes from simulations
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Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit
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Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
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MFI fingerprint: How pentasil-induced IR bands shift during zeolite nanogrowth