Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis

The fundamental role of flexibility on the strength of molecular binding

(2012) Christopher Forrey et al.   Soft Matter

β-Relaxation governs protein stability in sugar-glass matrices

(2012) Marcus T. Cicerone et al.   Soft Matter

Generalized localization model of relaxation in glass-forming liquids

(2012) David S. Simmons et al.   Soft Matter

Molecular Dynamics Study of the Role of the Free Surface on Block Copolymer Thin Film Morphology and Alignment

(2011) Christopher Forrey et al.   ACS Nano

Fast Dynamics of Protein Preservation in Sugar Glasses

(2011) David S. Simmons et al.   BIOPHYSICAL JOURNAL

Computational Simulation of Drug Delivery at Molecular Level

(2011) Youyong Li et al.   CURRENT MEDICINAL CHEMISTRY

Scaling between Relaxation, Transport, and Caged Dynamics in Polymers: From Cage Restructuring to Diffusion

(2011) F. Puosi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The influence of the polymer chain stiffness on tracer diffusion in polymeric matrices

(2011) Hyun Tae Jung et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Heterogeneous Diffusion in Thin Polymer Films As Observed by High-Temperature Single-Molecule Fluorescence Microscopy

(2011) Bente M. I. Flier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mesoscopic simulation of the drug release mechanism on the polymeric vehicle P(ST-DVB) in an acid environment

(2011) María-del-Rosario Rodríguez-Hidalgo et al.   Soft Matter

Nature and interrelations of fast dynamic properties in a coarse-grained glass-forming polymer melt

(2011) David S. Simmons et al.   Soft Matter

How to predict diffusion of medium-sized molecules in polymer matrices. From atomistic to coarse grain simulations

(2010) Alfonso Gautieri et al.   JOURNAL OF MOLECULAR MODELING

Microstructure and Elution of Tetracycline from Block Copolymer Coatings

(2010) Martin K. Mcdermott et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Permeability and Diffusion through Mechanically Deformed Random Polymer Networks

(2010) Hassan Masoud et al.   MACROMOLECULES

Influence of Cross-Linking on Probe Dynamics in Semidilute Polystyrene Systems

(2010) Markus Susoff et al.   MACROMOLECULES

Carbon Dioxide Diffusion and Plasticization in Fluorinated Polyimides

(2010) S. Neyertz et al.   MACROMOLECULES

Generic van der Waals equation of state for polymers, modified free volume theory, and the self-diffusion coefficient of polymeric liquids

(2010) Haidar Sabbagh et al.   PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS

Diffusion studies through fluorescence recovery after photobleaching in hydrated polyamides

(2010) N.B. Hatzigrigoriou et al.   POLYMER ENGINEERING AND SCIENCE

Diffusion and conduction in a salt-free colloidal suspension via molecular dynamics simulations

(2010) Sorin Bastea   Soft Matter

Water vapor/propylene sorption and diffusion behavior in PVA–P(AA-AMPS) blend membranes by GCMC and MD simulation

(2009) Fusheng Pan et al.   CHEMICAL ENGINEERING SCIENCE

Modeling solvent evaporation during the manufacture of controlled drug-release coatings and the impact on release kinetics

(2009) Chang-Soo Kim et al.   JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS

Diffusion of linear polymer melts in shear and extensional flows

(2009) Thomas A. Hunt et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogel-based drug delivery systems: Comparison of drug diffusivity and release kinetics

(2009) Ferdinand Brandl et al.   JOURNAL OF CONTROLLED RELEASE

Molecular simulation of CO2/CH4 permeabilities in polyamide–imide isomers

(2009) Yu Chen et al.   JOURNAL OF MEMBRANE SCIENCE

Effects of Ion Exchange on the Free Volume and Oxygen Permeation in Nafion for Fuel Cells

(2009) Hamdy F. M. Mohamed et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Cross-Linking on the Diffusion of Water, Ions, and Small Molecules in Hydrogels

(2009) Yanbin Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations

(2009) Vagelis A. Harmandaris et al.   MACROMOLECULES

Fluorescence Correlation Spectroscopy Study of Molecular Probe Diffusion in Polymer Melts

(2009) T. Cherdhirankorn et al.   MACROMOLECULES

Molecular dynamics simulation of diffusion and permeation of gases in polystyrene

(2009) Farkhondeh Mozaffari et al.   POLYMER

Risk to all or none?

(2009) Anna Beronius et al.   REPRODUCTIVE TOXICOLOGY

Quantifying diffusion in mucosal systems by pulsed-gradient spin-echo NMR

(2008) Paola Occhipinti et al.   ADVANCED DRUG DELIVERY REVIEWS

Microstructure dependent diffusion of water–ethanol in swollen poly(vinyl alcohol): A molecular dynamics simulation study

(2008) Qiu Gen Zhang et al.   CHEMICAL ENGINEERING SCIENCE

Towards elucidation of the drug release mechanism from compressed hydrophilic matrices made of cellulose ethers. I. Pulse-field-gradient spin-echo NMR study of sodium salicylate diffusivity in swollen hydrogels with respect to polymer matrix physical structure

(2008) Carmen Ferrero et al.   JOURNAL OF CONTROLLED RELEASE

Modeling microstructure development and release kinetics in controlled drug release coatings**The mention of commercial products, their source, or their use in connection with the material reported herein is not to be construed as either an actual or implied endorsement by either the US Food and Drug Administration or the National Institute of Standards and Technology.

(2008) David M. Saylor et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Molecular Dynamics Study on Nanoparticle Diffusion in Polymer Melts:  A Test of the Stokes−Einstein Law

(2008) Jun Liu et al.   Journal of Physical Chemistry C

Molecular dynamics simulation study of probe diffusion in liquidn-alkanes

(2008) Choong-Do Yoo et al.   MOLECULAR SIMULATION