Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study

Molecular view of the interaction of S-methyl methanethiosulfonate with DPPC bilayer

(2016) Virginia Miguel et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds

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

A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

(2014) Timothy S. Carpenter et al.   BIOPHYSICAL JOURNAL

Benchmarking of Force Fields for Molecule–Membrane Interactions

(2014) Markéta Paloncýová et al.   Journal of Chemical Theory and Computation

CHARMM-GUIMembrane Buildertoward realistic biological membrane simulations

(2014) Emilia L. Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Amphiphilic Drug-Like Molecules Accumulate in a Membrane below the Head Group Region

(2014) Markéta Paloncýová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Passive Membrane Permeability: Beyond the Standard Solubility-Diffusion Model

(2013) Giulia Parisio et al.   Journal of Chemical Theory and Computation

Exploring the Free Energy Landscape of Solutes Embedded in Lipid Bilayers

(2013) Joakim P. M. Jämbeck et al.   Journal of Physical Chemistry Letters

Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us Beyond QSPR?

(2012) Robert V. Swift et al.   Chemical Biology & Drug Design

Another Piece of the Membrane Puzzle: Extending Slipids Further

(2012) Joakim P. M. Jämbeck et al.   Journal of Chemical Theory and Computation

An Extension and Further Validation of an All-Atomistic Force Field for Biological Membranes

(2012) Joakim P. M. Jämbeck et al.   Journal of Chemical Theory and Computation

Drug permeability prediction using PMF method

(2012) Fancui Meng et al.   JOURNAL OF MOLECULAR MODELING

Derivation and Systematic Validation of a Refined All-Atom Force Field for Phosphatidylcholine Lipids

(2012) Joakim P. M. Jämbeck et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Statistical Convergence of Equilibrium Properties in Simulations of Molecular Solutes Embedded in Lipid Bilayers

(2011) Chris Neale et al.   Journal of Chemical Theory and Computation

Intramolecular hydrogen bonding to improve membrane permeability and absorption in beyond rule of five chemical space

(2011) Alexander Alex et al.   MedChemComm

Partitioning of Nonsteroidal Antiinflammatory Drugs in Lipid Membranes: A Molecular Dynamics Simulation Study

(2010) Mohan Babu Boggara et al.   BIOPHYSICAL JOURNAL

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

(2010) Jochen S. Hub et al.   Journal of Chemical Theory and Computation

CHARMM-GUI Membrane Builder for Mixed Bilayers and Its Application to Yeast Membranes

(2009) Sunhwan Jo et al.   BIOPHYSICAL JOURNAL

Lipid Bilayer Structure Determined by the Simultaneous Analysis of Neutron and X-Ray Scattering Data

(2008) Norbert Kučerka et al.   BIOPHYSICAL JOURNAL

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY