Complex nanoemulsion for vitamin delivery: droplet organization and interaction with skin membranes

Tailoring the d-band center of N-doped carbon nanotube arrays with Co4N nanoparticles and single-atom Co for a superior hydrogen evolution reaction

(2021) Bo Cao et al.   NPG Asia Materials

Martini 3: a general purpose force field for coarse-grained molecular dynamics

(2021) Paulo C. T. Souza et al.   NATURE METHODS

freud: A software suite for high throughput analysis of particle simulation data

(2020) Vyas Ramasubramani et al.   COMPUTER PHYSICS COMMUNICATIONS

A molecular view on the escape of lipoplexed DNA from the endosome

(2020) Bart MH Bruininks et al.   eLife

Pivotal Role of Interdigitation in Interleaflet Interactions: Implications from Molecular Dynamics Simulations

(2020) Sangjae Seo et al.   Journal of Physical Chemistry Letters

Array programming with NumPy

(2020) Charles R. Harris et al.   NATURE

Computational Modeling of Realistic Cell Membranes

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

Pitfalls of the Martini Model

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

Recent advances in follicular drug delivery of nanoparticles

(2019) Alexa Patzelt et al.   Expert Opinion on Drug Delivery

Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective

(2018) Timothy C. Moore et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Predicting drug permeability through skin using molecular dynamics simulation

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

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

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

Understanding receptor-mediated endocytosis of elastic nanoparticles through coarse grained molecular dynamic simulation

(2018) Zhiqiang Shen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational approaches to cell–nanomaterial interactions: keeping balance between therapeutic efficiency and cytotoxicity

(2018) Hong-ming Ding et al.   Nanoscale Horizons

In-silico design of nanoparticles for transdermal drug delivery application

(2018) Rakesh Gupta et al.   Nanoscale

Aggregation of polyethylene glycol polymers suppresses receptor-mediated endocytosis of PEGylated liposomes

(2018) Zhiqiang Shen et al.   Nanoscale

Membrane Wrapping Efficiency of Elastic Nanoparticles during Endocytosis: Size and Shape Matter

(2018) Zhiqiang Shen et al.   ACS Nano

Molecular dynamics simulation study of translocation of fullerene C60through skin bilayer: effect of concentration on barrier properties

(2017) Rakesh Gupta et al.   Nanoscale

Molecular characterization of water and surfactant AOT at nanoemulsion surfaces

(2017) Jennifer K. Hensel et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Membrane curvature induced by proximity of anionic phospholipids can initiate endocytosis

(2017) Takashi Hirama et al.   Nature Communications

Endocytosis of Corn Oil-Caseinate Emulsions In Vitro: Impacts of Droplet Sizes

(2017) Yuting Fan et al.   Nanomaterials

Theory, simulations and the design of functionalized nanoparticles for biomedical applications: A Soft Matter Perspective

(2017) Stefano Angioletti-Uberti   npj Computational Materials

Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness

(2017) Michiru Nishita et al.   Scientific Reports

Interaction of hydrophobic polymers with model lipid bilayers

(2017) D. Bochicchio et al.   Scientific Reports

Gold nanoparticles in model biological membranes: A computational perspective

(2016) Giulia Rossi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Computational and experimental approaches for investigating nanoparticle-based drug delivery systems

(2016) M. Ramezanpour et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

The Affinity of Cholesterol for Different Phospholipids Affects Lateral Segregation in Bilayers

(2016) Oskar Engberg et al.   BIOPHYSICAL JOURNAL

Martini straight: Boosting performance using a shorter cutoff and GPUs

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

Assessment of penetration of Ascorbyl Tetraisopalmitate into biological membranes by molecular dynamics

(2016) N.C.F. Machado et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Biophysical experiments and simulation in nanoparticle-based drug delivery systems

(2016) Jenifer Thewalt et al.   JOURNAL OF DRUG TARGETING

Self-assembly of core-polyethylene glycol-lipid shell (CPLS) nanoparticles and their potential as drug delivery vehicles

(2016) Zhiqiang Shen et al.   Nanoscale

Nanoemulsions: formation, properties and applications

(2016) Ankur Gupta et al.   Soft Matter

Parameters for Martini sterols and hopanoids based on a virtual-site description

(2015) M. N. Melo et al.   JOURNAL OF CHEMICAL PHYSICS

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

The Supramolecular Organization of a Peptide-Based Nanocarrier at High Molecular Detail

(2015) Mazda Rad-Malekshahi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling nanoparticle wrapping or translocation in bilayer membranes

(2015) Emily M. Curtis et al.   Nanoscale

Lipid Organization of the Plasma Membrane

(2014) Helgi I. Ingólfsson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical and Computational Investigations of Nanoparticle-Biomembrane Interactions in Cellular Delivery

(2014) Hong-ming Ding et al.   Small

Nanoemulsion: an advanced mode of drug delivery system

(2014) Manjit Jaiswal et al.   3 Biotech

Unique Dynamical Approach of Fully Wrapping Dendrimer-like Soft Nanoparticles by Lipid Bilayer Membrane

(2013) Ruohai Guo et al.   ACS Nano

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Investigation of the structural organization of cationic nanoemulsion/antisense oligonucleotide complexes

(2013) Fernanda Bruxel et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Role of Nanoparticle Geometry in Endocytosis: Laying Down to Stand Up

(2013) Changjin Huang et al.   NANO LETTERS

Cooperative Effect in Receptor-Mediated Endocytosis of Multiple Nanoparticles

(2012) Tongtao Yue et al.   ACS Nano

Advanced Nanoemulsions

(2012) Michael M. Fryd et al.   Annual Review of Physical Chemistry

Nanoemulsion delivery systems: Influence of carrier oil on β-carotene bioaccessibility

(2012) Cheng Qian et al.   FOOD CHEMISTRY

Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

(2012) Roghayeh Abedi Karjiban et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A Coarse-Grained MARTINI Model of Polyethylene Glycol and of Polyoxyethylene Alkyl Ether Surfactants

(2012) G. Rossi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of Nanoparticle Charge and Shape Anisotropy on Translocation through Cell Membranes

(2012) Shikha Nangia et al.   LANGMUIR

Simulation of fusion-mediated nanoemulsion interactions with model lipid bilayers

(2012) Sun-Joo Lee et al.   Soft Matter

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

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

Receptor-Mediated Endocytosis of Nanoparticles of Various Shapes

(2011) Robert Vácha et al.   NANO LETTERS

Self-assembly formation of palm-based esters nano-emulsion: A molecular dynamics study

(2009) Mohd. Basyaruddin Abdul Rahman et al.   CHEMICAL PHYSICS LETTERS

Characterization and mosquito repellent activity of citronella oil nanoemulsion

(2009) Usawadee Sakulku et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Computer simulation study of fullerene translocation through lipid membranes

(2008) Jirasak Wong-Ekkabut et al.   Nature Nanotechnology