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Conformational dynamics of α‐1 acid glycoprotein (AGP) in cancer : a comparative study of glycosylated and unglycosylated AGP
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PyRETIS 3: Conquering rare and slow events without boundaries
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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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- Conference Paper
- C3
- open access
Assessing passive permeability of drug releasing liposomes containing saturated fatty acids with molecular dynamics simulations
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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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Dissecting the conformational dynamics of α-1 acid glycoprotein (AGP) in cancer : a comparative study of glycosylated and un glycosylated AGP mutants
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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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Understanding membrane permeability of drug releasing liposomes from molecular dynamics simulations : effect of curvature and composition
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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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Oxygen permeation pathways through phospholipid membranes in the liquid ordered and liquid disordered phases
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- Journal Article
- A2
- open access
Exact non-Markovian permeability from rare event simulations
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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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- Conference Paper
- C3
- open access
Computational tools for protein-ligand binding kinetics in personalized medicine
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Path sampling methodology for membrane permeability simulations
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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
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- Journal Article
- A1
- open access
Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks
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- Journal Article
- A1
- open access
Semi-analytical mean-field model for predicting breathing in metal–organic frameworks
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- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
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- Journal Article
- A1
- open access
Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites
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- Journal Article
- A1
- open access
Mechanical properties from periodic plane wave quantum mechanical codes: the challenge of the flexible nanoporous MIL-47(V) framework
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- Conference Paper
- P1
- open access
Normal mode analysis of macromolecular systems with the mobile block Hessian method
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- Conference Paper
- C3
- open access
Exploring new frontiers in modeling complex zeolite-catalyzed reactions using advanced molecular dynamics techniques
(2015) -
- Journal Article
- A1
- open access
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package