Nano drug delivery systems: Molecular dynamic simulation

Conformational analysis by NMR and molecular dynamics of adamantane-doxorubicin prodrugs and their assemblies with β-cyclodextrin: A focus on the design of platforms for controlled drug delivery

(2020) Israel González-Méndez et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Molecular dynamics study on the encapsulation and release of anti-cancer drug doxorubicin by chitosan

(2020) Jiachen Li et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Ketoprofen poly(lactide-co-glycolide) physical interaction studied by Brillouin spectroscopy and molecular dynamics simulations

(2020) Paolo Blasi et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Evaluation the synergistic antitumor effect of methotrexate–camptothecin codelivery prodrug from self‐assembly process to acid‐catalyzed both drugs release: A comprehensive theoretical study

(2020) Majid Pakdel et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Orientational Relaxation of Poly(propylene imine) Dendrimers at Different pH

(2020) Shilpa Gupta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Liposome Drug Delivery System across Endothelial Plasma Membrane: Role of Distance between Endothelial Cells and Blood Flow Rate

(2020) Olga E. Glukhova   MOLECULES

Theoretical studies on 1,4-dihydropyridine derivatives as P-glycoprotein allosteric inhibitors: insights on symmetry and stereochemistry

(2020) Shirin Mollazadeh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational investigation on the effects of pharmaceutical polymers on the structure and dynamics of interleukin2 in heat stress

(2020) Sajad Moradi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Aggregation Behavior of Medium Chain Fatty Acids Studied by Coarse-Grained Molecular Dynamics Simulation

(2019) Md Shakhawath Hossain et al.   AAPS PHARMSCITECH

In silico search, chemical characterization and immunogenic evaluation of amino-terminated G4-PAMAM-HIV peptide complexes using three-dimensional models of the HIV-1 gp120 protein

(2019) Rolando Alberto Rodríguez-Fonseca et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Smart Nanoparticles for Drug Delivery Application: Development of Versatile Nanocarrier Platforms in Biotechnology and Nanomedicine

(2019) Domenico Lombardo et al.   Journal of Nanomaterials

Insight into the encapsulation of gemcitabine into boron- nitride nanotubes and gold cluster triggered release: A molecular dynamics simulation

(2019) Fatemeh Shafiei et al.   JOURNAL OF MOLECULAR LIQUIDS

Vesicle-like structure of lipid-based nanoparticles as drug delivery system revealed by molecular dynamics simulations

(2019) Maryam Khalkhali et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Modeling the interaction between anti-cancer drug penicillamine and pristine and functionalized carbon nanotubes for medical applications: density functional theory investigation and a molecular dynamics simulation

(2019) Hosien Shaki et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Predicting doxorubicin drug delivery by single-walled carbon nanotube through cell membrane in the absence and presence of nicotine molecules: a molecular dynamics simulation study

(2019) Majid Pakdel et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Phospholipid-Based Prodrugs for Colon-Targeted Drug Delivery: Experimental Study and In-Silico Simulations

(2019) Milica Markovic et al.   Pharmaceutics

The role of molecular simulations in understanding the mechanisms of cell-penetrating peptides

(2019) Lauren M. Reid et al.   DRUG DISCOVERY TODAY

Understanding co-loading of doxorubicin and camptothecin on graphene and folic acid-conjugated graphene for targeting drug delivery: classical MD simulation and DFT calculation

(2019) Abutaleb Alinejad et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level

(2019) Viet Hoang Man et al.   JOURNAL OF CHEMICAL PHYSICS

Glycyrrhizin-Assisted Transport of Praziquantel Anthelmintic Drug through the Lipid Membrane: An Experiment and MD Simulation

(2019) Alexandra V. Kim et al.   MOLECULAR PHARMACEUTICS

Molecular dynamics simulations of the chiral recognition mechanism for a polysaccharide chiral stationary phase in enantiomeric chromatographic separations

(2019) Xiaoyu Wang et al.   MOLECULAR PHYSICS

Exploring molecular dynamics simulation to predict binding with ocular mucin: An in silico approach for screening mucoadhesive materials for ocular retentive delivery systems

(2019) Rohan V. Pai et al.   JOURNAL OF CONTROLLED RELEASE

Tracing chirality, diameter dependence, and temperature-controlling of single-walled carbon nanotube non-covalent functionalization by biologically compatible peptide: insights from molecular dynamics simulations

(2019) Leila Tohidifar et al.   JOURNAL OF MOLECULAR MODELING

Molecular dynamics study on loading mechanism of chitosan into boron nitride nanotubes

(2019) Jiachen Li et al.   JOURNAL OF MOLECULAR LIQUIDS

Exploring with Molecular Dynamics the Structural Fate of PLGA Oligomers in Various Solvents

(2019) James Andrews et al.   JOURNAL OF PHYSICAL CHEMISTRY B

pH-Responsive Lipid–Dendrimer Hybrid Nanoparticles: An Approach To Target and Eliminate Intracellular Pathogens

(2019) Ruma Maji et al.   MOLECULAR PHARMACEUTICS

Molecular dynamics simulation of Doxorubicin loading with N-isopropyl acrylamide carbon nanotube in a drug delivery system

(2019) Reza Maleki et al.   COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE

Translocation of Bioactive Molecules through Carbon Nanotubes Embedded in the Lipid Membrane

(2018) Anil Kumar Sahoo et al.   ACS Applied Materials & Interfaces

Temperature-Dependent Lipid Extraction from Membranes by Boron Nitride Nanosheets

(2018) Zhen Li et al.   ACS Nano

Enhancement of anticancer activity and drug delivery of chitosan-curcumin nanoparticle via molecular docking and simulation analysis

(2018) Priya Yadav et al.   CARBOHYDRATE POLYMERS

Chitosan-based hydrogels: Preparation, properties and applications

(2018) Zahra Shariatinia et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

All-atomistic molecular dynamics (AA-MD) studies and pharmacokinetic performance of PAMAM-dendrimer-furosemide delivery systems

(2018) Daniel P. Otto et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Dendrimer Interactions with Lipid Bilayer: Comparison of Force Field and Effect of Implicit vs Explicit Solvation

(2018) Subbarao Kanchi et al.   Journal of Chemical Theory and Computation

Study of dual encapsulation possibility of hydrophobic and hydrophilic drugs into a nanocarrier based on bio-polymer coated graphene oxide using density functional theory, molecular dynamics simulation and experimental methods

(2018) Sajad Moradi et al.   JOURNAL OF MOLECULAR LIQUIDS

Supramolecular Nucleoside-Based Gel: Molecular Dynamics Simulation and Characterization of Its Nanoarchitecture and Self-Assembly Mechanism

(2018) Maria G. F. Angelerou et al.   LANGMUIR

Glycerol Solvates DPPC Headgroups and Localizes in the Interfacial Regions of Model Pulmonary Interfaces Altering Bilayer Structure

(2018) Wachirun Terakosolphan et al.   LANGMUIR

Toward Improved Understanding of the Interactions between Poorly Soluble Drugs and Cellulose Nanofibers

(2018) Salvatore Lombardo et al.   LANGMUIR

Doxorubicin delivery via magnetic nanomicelles comprising from reduction-responsive poly(ethylene glycol)‑ b ‑poly(ε‑caprolactone) (PEG-SS-PCL) and loaded with superparamagnetic iron oxide (SPIO) nanoparticles: Preparation, characterization and simulation

(2018) Seyed-Danial Mousavi et al.   Materials Science & Engineering C-Materials for Biological Applications

Molecular Insights into the Effects of Media–Drug and Carrier–Drug Interactions on pH-Responsive Drug Carriers

(2018) Ratna S. Katiyar et al.   MOLECULAR PHARMACEUTICS

Hybrid Mesoporous–Microporous Nanocarriers for Overcoming Multidrug Resistance by Sequential Drug Delivery

(2018) Liucan Wang et al.   MOLECULAR PHARMACEUTICS

Localized In Situ Nanoemulgel Drug Delivery System of Quercetin for Periodontitis: Development and Computational Simulations

(2018) Gururaj Aithal et al.   MOLECULES

Self-Assembly Behavior of Amphiphilic Janus Dendrimers in Water: A Combined Experimental and Coarse-Grained Molecular Dynamics Simulation Approach

(2018) Mariana Elizondo-García et al.   MOLECULES

Understanding the co-loading and releasing of doxorubicin and paclitaxel using chitosan functionalized single-walled carbon nanotubes by molecular dynamics simulations

(2018) Konda Reddy Karnati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A coarse grained molecular dynamics simulation study on the structural properties of carbon nanotube–dendrimer composites

(2018) Sajjad Kavyani et al.   Soft Matter

Comparison of response surface methodology and artificial neural network to optimize novel ophthalmic flexible nano-liposomes: Characterization, evaluation, in vivo pharmacokinetics and molecular dynamics simulation

(2018) Fang Zhao et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Target-based drug discovery through inversion of quantitative structure-drug-property relationships and molecular simulation: CA IX-sulphonamide complexes

(2018) Petar Žuvela et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Papain Loaded Poly(ε-Caprolactone) Nanoparticles: In-silico and In-Vitro Studies

(2018) Yasemin Budama-Kilinc et al.   JOURNAL OF FLUORESCENCE

A molecular dynamics simulation study on the mechanism of loading of gemcitabine and camptothecin in poly lactic-co-glycolic acid as a nano drug delivery system

(2018) Mohabbat Ansari et al.   JOURNAL OF MOLECULAR LIQUIDS

Influence of dendrimer surface chemistry and pH on the binding and release pattern of chalcone studied by molecular dynamics simulations

(2018) Farideh Badalkhani-Khamseh et al.   JOURNAL OF MOLECULAR RECOGNITION

Noncovalent Pyrene-Polyethylene Glycol Coatings of Carbon Nanotubes Achieve in Vitro Biocompatibility

(2018) Mehdi Meran et al.   LANGMUIR

Steered molecular dynamics simulations reveal a self-protecting configuration of nanoparticles during membrane penetration

(2018) Yousef Nademi et al.   Nanoscale

Cationic cholesterol derivative efficiently delivers the genes: in silico and in vitro studies

(2018) Jasmin Monpara et al.   Drug Delivery and Translational Research

Comparative molecular dynamic simulation study on the use of chitosan for temperature stabilization of interferon αII

(2018) Sajad Moradi et al.   CARBOHYDRATE POLYMERS

Molecular Self-Assembly Strategy for Encapsulation of an Amphipathic α-Helical Antimicrobial Peptide into the Different Polymeric and Copolymeric Nanoparticles

(2018) Majid Jafari et al.   Journal of Chemical Information and Modeling

Predicting drug delivery efficiency into tumor tissues through molecular simulation of transport in complex vascular networks

(2018) Evan P. Troendle et al.   JOURNAL OF CONTROLLED RELEASE

Optimized synthesis, characterization and in vitro systematic evaluation of adamantane-doxorubicin prodrugs sensitive to pH in breast cancer cells

(2018) Israel González-Méndez et al.   JOURNAL OF MOLECULAR STRUCTURE

The role of intermolecular interactions on the encapsulation of human insulin into the chitosan and cholesterol-grafted chitosan polymers

(2018) Safoura Salar et al.   CARBOHYDRATE POLYMERS

A theoretical study on the stability of CNT encased cyclic peptide beyond hydrogen bond cut-off

(2017) Subramanian Vidhyasankar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Redox-responsive theranostic nanoplatforms based on inorganic nanomaterials

(2017) Lu Han et al.   JOURNAL OF CONTROLLED RELEASE

Surface pKa of octanoic, nonanoic, and decanoic fatty acids at the air–water interface: applications to atmospheric aerosol chemistry

(2017) Bethany A. Wellen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A facile route to form self-carried redox-responsive vorinostat nanodrug for effective solid tumor therapy

(2016) Leiqiang Han et al.   International Journal of Nanomedicine

Molecular Dynamics Simulations of a Poly(ethylene glycol)-Grafted Polyamide Membrane and Its Interaction with a Calcium Alginate Gel

(2016) Yuan Xiang et al.   LANGMUIR

Molecular dynamics simulation study of boron-nitride nanotubes as a drug carrier: from encapsulation to releasing

(2016) Sara Roosta et al.   RSC Advances

The Smart Drug Delivery System and Its Clinical Potential

(2016) Dong Liu et al.   Theranostics

An injectable drug-loaded hydrogel based on a supramolecular polymeric prodrug

(2015) Lu Xiong et al.   CHEMICAL COMMUNICATIONS

A head-to-head multi-parametric high content analysis of a series of medium chain fatty acid intestinal permeation enhancers in Caco-2 cells

(2014) David J. Brayden et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

Computer simulation of polymer and biopolymer self-assembly for drug delivery

(2014) Sharon M. Loverde   MOLECULAR SIMULATION

Molecular Modeling of PEGylated Peptides, Dendrimers, and Single-Walled Carbon Nanotubes for Biomedical Applications

(2014) Hwankyu Lee   Polymers

Effects of PEGylation on the Binding Interaction of Magainin 2 and Tachyplesin I with Lipid Bilayer Surface

(2013) Eol Han et al.   LANGMUIR

Correction: Methylation State of the EDA Gene Promoter in Chinese X-Linked Hypohidrotic Ectodermal Dysplasia Carriers

(2013) Wei Yin et al.   PLoS One

Pegylation of Antimicrobial Peptides Maintains the Active Peptide Conformation, Model Membrane Interactions, and Antimicrobial Activity while Improving Lung Tissue Biocompatibility following Airway Delivery

(2012) Christopher J. Morris et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Poly(zwitterionic)protein conjugates offer increased stability without sacrificing binding affinity or bioactivity

(2011) Andrew J. Keefe et al.   Nature Chemistry

Functionalized carbon nanotubes for potential medicinal applications

(2010) Yi Zhang et al.   DRUG DISCOVERY TODAY

Host-Guest Complexation Studied by Fluorescence Correlation Spectroscopy: Adamantane–Cyclodextrin Inclusion

(2010) Daniel Granadero et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Control of cell selectivity of antimicrobial peptides

(2008) Katsumi Matsuzaki   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Surfactant partitioning in cloud droplet activation: a study of C8, C10, C12 and C14 normal fatty acid sodium salts

(2008) NØnne L. Prisle et al.   TELLUS SERIES B-CHEMICAL AND PHYSICAL METEOROLOGY