Synergistic Effect of Chemical Penetration Enhancers on Lidocaine Permeability Revealed by Coarse-Grained Molecular Dynamics Simulations

CPE-DB: An Open Database of Chemical Penetration Enhancers

(2021) Ekaterina P. Vasyuchenko et al.   Pharmaceutics

Assessment of Finite and Infinite Dose In Vitro Experiments in Transdermal Drug Delivery

(2021) Luisa Coderch et al.   Pharmaceutics

The Martini Model in Materials Science

(2021) Riccardo Alessandri et al.   ADVANCED MATERIALS

Fabrication of Alginate-Based O/W Nanoemulsions for Transdermal Drug Delivery of Lidocaine: Influence of the Oil Phase and Surfactant

(2021) Omar Sarheed et al.   MOLECULES

Cationic Antiseptics Facilitate Pore Formation in Model Bacterial Membranes

(2020) E. G. Kholina et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational Modeling of Realistic Cell Membranes

(2019) Siewert J. Marrink et al.   CHEMICAL REVIEWS

Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations

(2019) Rakesh Gupta et al.   Scientific Reports

Molecular Structure of the Long Periodicity Phase in the Stratum Corneum

(2019) Eric Wang et al.   BIOPHYSICAL JOURNAL

Proton leakage across lipid bilayers: Oxygen atoms of phospholipid ester linkers align water molecules into transmembrane water wires

(2019) Marine E. Bozdaganyan et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Pitfalls of the Martini Model

(2019) Riccardo Alessandri et al.   Journal of Chemical Theory and Computation

Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers

(2018) Timothy C. Moore et al.   BIOPHYSICAL JOURNAL

Predicting drug permeability through skin using molecular dynamics simulation

(2018) Magnus Lundborg et al.   JOURNAL OF CONTROLLED RELEASE

Molecular Mechanism of Uptake of Cationic Photoantimicrobial Phthalocyanine across Bacterial Membranes Revealed by Molecular Dynamics Simulations

(2018) Philipp S. Orekhov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulations of Pure Ceramide and Ternary Lipid Mixtures as Simple Interior Stratum Corneum Models

(2018) Eric Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Human skin barrier structure and function analyzed by cryo-EM and molecular dynamics simulation

(2018) Magnus Lundborg et al.   JOURNAL OF STRUCTURAL BIOLOGY

The Effect of Combining Natural Terpenes and Antituberculous Agents against Reference and Clinical Mycobacterium tuberculosis Strains

(2018) Elwira Sieniawska et al.   MOLECULES

Permeation pathways through lateral domains in model membranes of skin lipids

(2018) Annalaura Del Regno et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Facile Strategy Enabling Both High Loading and High Release Amounts of the Water-Insoluble Drug Clofazimine Using Mesoporous Silica Nanoparticles

(2018) Wei Chen et al.   ACS Applied Materials & Interfaces

In-silico design of nanoparticles for transdermal drug delivery application

(2018) Rakesh Gupta et al.   Nanoscale

Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study

(2017) Fang Wang et al.   JOURNAL OF MOLECULAR MODELING

Skin Penetration Enhancement by Natural Oils for Dihydroquercetin Delivery

(2017) Vytis Čižinauskas et al.   MOLECULES

Transdermal cellular membrane penetration of proteins with gold nanoparticles: a molecular dynamics study

(2017) Rakesh Gupta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability: A Molecular Dynamics Study

(2017) Rakesh Gupta et al.   Scientific Reports

Martini straight: Boosting performance using a shorter cutoff and GPUs

(2016) Djurre H. de Jong et al.   COMPUTER PHYSICS COMMUNICATIONS

Lidocaine self-sacrificially improves the skin permeation of the acidic and poorly water-soluble drug etodolac via its transformation into an ionic liquid

(2016) Yasushi Miwa et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Molecular Dynamics Simulation of Skin Lipids: Effect of Ceramide Chain Lengths on Bilayer Properties

(2016) Rakesh Gupta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulation Study of Permeation of Molecules through Skin Lipid Bilayer

(2016) Rakesh Gupta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Synergistic efficacy of salicylic acid with a penetration enhancer on human skin monitored by OCT and diffuse reflectance spectroscopy

(2016) Qingliang Zhao et al.   Scientific Reports

Ethanol induces the formation of water-permeable defects in model bilayers of skin lipids

(2015) R. Thind et al.   CHEMICAL COMMUNICATIONS

Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules

(2015) Tristan Bereau et al.   Journal of Chemical Theory and Computation

Computational Lipidomics with insane: A Versatile Tool for Generating Custom Membranes for Molecular Simulations

(2015) Tsjerk A. Wassenaar et al.   Journal of Chemical Theory and Computation

CHARMM-GUI Martini Maker for Coarse-Grained Simulations with the Martini Force Field

(2015) Yifei Qi et al.   Journal of Chemical Theory and Computation

Structural Changes in Ceramide Bilayers Rationalize Increased Permeation through Stratum Corneum Models with Shorter Acyl Tails

(2015) Markéta Paloncýová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Coarse-Grain Simulations of Skin Ceramide NS with Newly Derived Parameters Clarify Structure of Melted Phase

(2015) Žofie Sovová et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transdermal Drug Delivery: Innovative Pharmaceutical Developments Based on Disruption of the Barrier Properties of the Stratum Corneum

(2015) Ahlam Alkilani et al.   Pharmaceutics

A Review on Skin Targeted Delivery of Bioactives as Ultradeformable Vesicles: Overcoming the Penetration Problem

(2014) Karunanidhi Priyanka et al.   CURRENT DRUG TARGETS

An overview of clinical and commercial impact of drug delivery systems

(2014) Aaron C. Anselmo et al.   JOURNAL OF CONTROLLED RELEASE

Essential oils and their constituents as skin penetration enhancer for transdermal drug delivery: a review

(2014) Anna Herman et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Rationalization of Reduced Penetration of Drugs through Ceramide Gel Phase Membrane

(2014) Markéta Paloncýová et al.   LANGMUIR

Novel chemical permeation enhancers for transdermal drug delivery

(2014) Yang Chen et al.   Asian Journal of Pharmaceutical Sciences

Perspective on the Martini model

(2013) Siewert J. Marrink et al.   CHEMICAL SOCIETY REVIEWS

Toward Optimized Potential Functions for Protein–Protein Interactions in Aqueous Solutions: Osmotic Second Virial Coefficient Calculations Using the MARTINI Coarse-Grained Force Field

(2013) Austin C. Stark et al.   Journal of Chemical Theory and Computation

Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry

(2013) Shan Guo et al.   Journal of Chemical Theory and Computation

Molecular dynamics simulations of mixed DOPC–β-sitosterol bilayers and their interactions with DMSO

(2013) Zak E. Hughes et al.   Soft Matter

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

(2011) Naveen Michaud-Agrawal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovery of Transdermal Penetration Enhancers for Drug Delivery

(2010) Samir Mitragotri   BIOPHYSICAL JOURNAL

Polarizable Water Model for the Coarse-Grained MARTINI Force Field

(2010) Semen O. Yesylevskyy et al.   PLoS Computational Biology

Enhancement of transdermal drug delivery via synergistic action of chemicals

(2009) Pankaj Karande et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Simulation Studies of Stratum Corneum Lipid Mixtures

(2009) Chinmay Das et al.   BIOPHYSICAL JOURNAL

Effect of dimethyl sulfoxide on the phase behavior of model stratum corneum lipid mixtures

(2009) Sungjong Kwak et al.   CHEMISTRY AND PHYSICS OF LIPIDS

Interaction of Ethanol with Biological Membranes: The Formation of Non-bilayer Structures within the Membrane Interior and their Significance

(2009) Andrey A. Gurtovenko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficiency of Fatty Acids as Chemical Penetration Enhancers: Mechanisms and Structure Enhancement Relationship

(2009) Sarah A. Ibrahim et al.   PHARMACEUTICAL RESEARCH

Water permeation through stratum corneum lipid bilayers from atomistic simulations

(2009) Chinmay Das et al.   Soft Matter