Sampling efficiency of the counting method for permeability calculations estimated with the inhomogeneous solubility–diffusion model

Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations

(2020) Christian Hoffmann et al.   Scientific Data

Effects of Low-level Lipid Peroxidation on the Permeability of Nitroaromatic Molecules across a Membrane: A Computational Study

(2020) Hong Yang et al.   ACS Omega

Delivery of polysaccharides from Ophiopogon japonicus (OJPs) using OJPs/chitosan/whey protein co-assembled nanoparticles to treat defective intestinal epithelial tight junction barrier

(2020) Chi Lin et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Membrane permeability of small molecules from unbiased molecular dynamics simulations

(2020) Andreas Krämer et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of ethanol permeation through single and double-lipid bilayers

(2020) Mahdi Ghorbani et al.   JOURNAL OF CHEMICAL PHYSICS

Extracellular matrix permeability/efficacy assay tip (E-PAT) to realize three-dimensional cell-based screening

(2020) Jae Won Choi et al.   SENSORS AND ACTUATORS B-CHEMICAL

Novel application of capillary electrophoresis with a liposome coated capillary for prediction of blood-brain barrier permeability

(2020) Justyna Godyń et al.   TALANTA

The interaction of atoms and molecules with nanocapsules and hollow nanowires

(2020) Valentina A. Poteryaeva et al.   Scientific Reports

Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling

(2020) Enrico Riccardi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of Membrane Permeability

(2019) Richard M. Venable et al.   CHEMICAL REVIEWS

PyRETIS 2: An improbability drive for rare events

(2019) Enrico Riccardi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Antibiotic Uptake Across Gram-Negative Outer Membranes: Better Predictions Towards Better Antibiotics

(2019) Ricardo J. Ferreira et al.   ACS Infectious Diseases

Permeability of membranes in the liquid ordered and liquid disordered phases

(2019) An Ghysels et al.   Nature Communications

Molecular mechanisms of cell death: recommendations of the Nomenclature Committee on Cell Death 2018

(2018) Lorenzo Galluzzi et al.   CELL DEATH AND DIFFERENTIATION

Free Energy Calculations of Membrane Permeation: Challenges Due to Strong Headgroup–Solute Interactions

(2018) Nihit Pokhrel et al.   Journal of Chemical Theory and Computation

Quantitative Assessment of Methods Used To Obtain Rate Constants from Molecular Dynamics Simulations—Translocation of Cholesterol across Lipid Bilayers

(2018) Hugo A. L. Filipe et al.   Journal of Chemical Theory and Computation

Membrane Permeability: Characteristic Times and Lengths for Oxygen and a Simulation-Based Test of the Inhomogeneous Solubility-Diffusion Model

(2018) Oriana De Vos et al.   Journal of Chemical Theory and Computation

Publisher Correction: Achieving high permeability and enhanced selectivity for Angstrom-scale separations using artificial water channel membranes

(2018) Yue-xiao Shen et al.   Nature Communications

Position-Dependent Diffusion Tensors in Anisotropic Media from Simulation: Oxygen Transport in and through Membranes

(2017) An Ghysels et al.   Journal of Chemical Theory and Computation

PyRETIS: A well-done, medium-sized python library for rare events

(2017) Anders Lervik et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

(2017) Brian J. Bennion et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Permeability across lipid membranes

(2016) Wataru Shinoda   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Solubility and diffusion of oxygen in phospholipid membranes

(2016) Matías N. Möller et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Transporter effects on cell permeability in drug delivery

(2016) Abhirup Mandal et al.   Expert Opinion on Drug Delivery

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

(2016) Christopher T. Lee et al.   Journal of Chemical Information and Modeling

Generalized Langevin Methods for Calculating Transmembrane Diffusivity

(2016) Kari Gaalswyk et al.   Journal of Chemical Theory and Computation

Two Relations to Estimate Membrane Permeability Using Milestoning

(2016) Lane W. Votapka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of Lipid-Bilayer Permeabilities Using an Average Force

(2014) Jeffrey Comer et al.   Journal of Chemical Theory and Computation

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

(2008) Berend Smit et al.   CHEMICAL REVIEWS