Assessment of the effect of external and internal triggers on adsorption and release of paclitaxel from the PEI functionalized silicene nanosheet: A molecular dynamic simulation

Doxorubicin Encapsulated in TPGS‐Modified 2D‐Nanodisks Overcomes Multidrug Resistance

(2020) Tingting Jiang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Assessment of adsorption behavior of 5-fluorouracil and pyrazinamide on carbon nitride and folic acid-conjugated carbon nitride nanosheets for targeting drug delivery

(2020) Ameneh Zaboli et al.   JOURNAL OF MOLECULAR LIQUIDS

Carbon Nanotubes and Short Cytosine-Rich Telomeric DNA Oligomeres as Platforms for Controlled Release of Doxorubicin—A Molecular Dynamics Study

(2020) Pawel Wolski et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular Insights into the Loading and Dynamics of Anticancer Drugs on Silicene and Folic acid-conjugated Silicene nanosheets: DFT calculation and MD simulation

(2020) Leila Razavi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Poly(Ethylene Glycol) Functionalized Graphene Oxide in Tissue Engineering: A Review on Recent Advances

(2020) Santanu Ghosh et al.   International Journal of Nanomedicine

Understanding dual delivery of doxorubicin and paclitaxel with boron nitride and phosphorene nanosheets as highly efficient drug delivery systems

(2020) Hassan Hashemzadeh et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Unraveling the complex enzymatic machinery making a key galactolipid in chloroplast membrane: a multiscale computer simulation

(2020) Olga Makshakova et al.   Scientific Reports

Comprehensive study of the encapsulation of Lomustine anticancer drug into single walled carbon nanotubes (SWCNTs): Solvent effects, molecular conformations, electronic properties and intramolecular hydrogen bond strength

(2020) Maoqi Cao et al.   JOURNAL OF MOLECULAR LIQUIDS

Structures, properties and application of 2D monoelemental materials (Xenes) as graphene analogues under defect engineering

(2020) Zongyu Huang et al.   Nano Today

Adsorption studies of nucleobases on ε-arsenene nanosheet based on first-principles research

(2020) V. Nagarajan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Square-octagon arsenene nanosheet as chemical nanosensor for M-xylene and toluene – A DFT outlook

(2020) M.S. Jyothi et al.   Computational and Theoretical Chemistry

Silicene: Wet‐Chemical Exfoliation Synthesis and Biodegradable Tumor Nanomedicine

(2019) Han Lin et al.   ADVANCED MATERIALS

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

A molecular study on drug delivery system based on carbon nanotube for the novel norepinephrine prodrug, Droxidopa

(2019) Mehdi Yoosefian et al.   JOURNAL OF MOLECULAR LIQUIDS

Single-File Diffusion of Neo-Pentane Confined in the MIL-47(V) Metal–Organic Framework

(2019) A. Ghoufi et al.   Journal of Physical Chemistry C

Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation

(2019) Mahnaz Shahabi et al.   JOURNAL OF MOLECULAR MODELING

Encapsulation efficiency of single-walled carbon nanotube for Ifosfamide anti-cancer drug

(2019) Mehdi Yoosefian et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Understanding loading, diffusion and releasing of Doxorubicin and Paclitaxel dual delivery in graphene and graphene oxide carriers as highly efficient drug delivery systems

(2019) Hassan Hashemzadeh et al.   APPLIED SURFACE SCIENCE

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

Nanoindentation and deformation behaviors of silicon covered with amorphous SiO2: a molecular dynamic study

(2018) Juan Chen et al.   RSC Advances

Memantine-derived drugs as potential antitumor agents for the treatment of glioblastoma

(2017) Ivana Cacciatore et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Structural analysis, solvent effects and intramolecular interactions in rilpivirine: A new non-nucleoside reverse transcriptase inhibitor for HIV treatment

(2017) Elnaz Mirhaji et al.   JOURNAL OF MOLECULAR LIQUIDS

Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study

(2017) Zohre Hasanzade et al.   JOURNAL OF MOLECULAR MODELING

Multifunctional redox-responsive and CD44 receptor targeting polymer-drug nanomedicine based curcumin and alendronate: synthesis, characterization and in vitro evaluation

(2017) Xue Dong et al.   Artificial Cells Nanomedicine and Biotechnology

Black Phosphorus Nanosheet-Based Drug Delivery System for Synergistic Photodynamic/Photothermal/Chemotherapy of Cancer

(2016) Wansong Chen et al.   ADVANCED MATERIALS

Interaction of Graphene and its Oxide with Lipid Membrane: A Molecular Dynamics Simulation Study

(2016) Junlang Chen et al.   Journal of Physical Chemistry C

Stability and Electronic Properties of 2D Nanomaterials Conjugated with Pyrazinamide Chemotherapeutic: A First-Principles Cluster Study

(2016) Nabanita Saikia et al.   Journal of Physical Chemistry C

The use of polyethylenimine-modified graphene oxide as a nanocarrier for transferring hydrophobic nanocrystals into water to produce water-dispersible hybrids for use in drug delivery

(2013) Liang Yan et al.   CARBON

Carbon Nanotube-Encapsulated Drug Penetration Through the Cell Membrane: An Investigation Based on Steered Molecular Dynamics Simulation

(2013) Seyedeh Zahra Mousavi et al.   JOURNAL OF MEMBRANE BIOLOGY

Assessment of Common Simulation Protocols for Simulations of Nanopores, Membrane Proteins, and Channels

(2012) Jirasak Wong-ekkabut et al.   Journal of Chemical Theory and Computation

Adsorption and Catalytic Activation of O2 Molecule on the Surface of Au-Doped Graphene under an External Electric Field

(2012) Teng Zhang et al.   Journal of Physical Chemistry C

PEGylated reduced graphene oxide as a superior ssRNA delivery system

(2012) Liming Zhang et al.   Journal of Materials Chemistry B

Enhanced Chemotherapy Efficacy by Sequential Delivery of siRNA and Anticancer Drugs Using PEI-Grafted Graphene Oxide

(2011) Liming Zhang et al.   Small