Two dimensional porous frameworks of graphyne family as therapeutic delivery vehicles for Idarubicin biomolecule in silico: Density functional theory and molecular dynamics simulation

The effect of water/ethanol solvent mixtures on interactions of an antibody selective for wild-type alpha-1-antitrypsin in complex with its antigen

(2020) Mehdi Yoosefian et al.   JOURNAL OF MOLECULAR LIQUIDS

Payload delivery of anticancer drug Tegafur with the assistance of graphene oxide nanosheet during biomembrane penetration: Molecular dynamics simulation survey

(2020) Mahnaz Shahabi et al.   APPLIED SURFACE SCIENCE

Molecular dynamics simulations on interaction of ssDNA-causing DM1 with carbon and boron nitride nanotubes to inhibit the formation of CTG repeat secondary structures

(2020) Mehdi Yoosefian et al.   APPLIED SURFACE SCIENCE

Investigation on graphdiyne nanosheet in adsorption of sorafenib and regorafenib drugs: A DFT approach

(2019) U. Srimathi et al.   JOURNAL OF MOLECULAR LIQUIDS

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

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

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

Graphdiyne Nanosheet-Based Drug Delivery Platform for Photothermal/Chemotherapy Combination Treatment of Cancer

(2018) Jun Jin et al.   ACS Applied Materials & Interfaces

Synthesis and Electronic Structure of Boron-Graphdiyne with an sp-Hybridized Carbon Skeleton and Its Application in Sodium Storage

(2018) Ning Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle: An alternative theoretical approach based on DFT and MD

(2018) Maedeh Kamel et al.   APPLIED SURFACE SCIENCE

Comprehensive theoretical prediction of the dynamics and stability properties of Tegafur pharmaceutical agent on the Graphene based nanostructures in aqueous environment

(2018) Mahnaz Shahabi et al.   APPLIED SURFACE SCIENCE

Theoretical prediction of chloroform, ethanol, water and DMSO effects on electronic characteristics of Capecitabine different conformers as an anticancer chemotherapy drug

(2018) Mehdi Yoosefian et al.   JOURNAL OF MOLECULAR LIQUIDS

Investigation of NH 3 adsorption behavior on graphdiyne nanosheet and nanotubes: A first-principles study

(2018) V. Nagarajan et al.   JOURNAL OF MOLECULAR LIQUIDS

Assessment of solvent effects on the inclusion behavior of pyrazinamide drug into cyclic peptide based nanotubes as novel drug delivery vehicles

(2018) Mahnaz Shahabi et al.   JOURNAL OF MOLECULAR LIQUIDS

The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study

(2018) Marwa Mlaouah et al.   JOURNAL OF MOLECULAR MODELING

Tunable electronic structure of graphdiyne/MoS 2 van der Waals heterostructure

(2018) Yibin Yang et al.   MATERIALS LETTERS

Direct imaging and determination of the crystal structure of six-layered graphdiyne

(2018) Chao Li et al.   Nano Research

First-principles insights on detection of dimethyl amine and trimethyl amine vapors using graphdiyne nanosheets

(2018) V. Nagarajan et al.   Computational and Theoretical Chemistry

Ultrathin graphdiyne film on graphene through solution-phase van der Waals epitaxy

(2018) Xin Gao et al.   Science Advances

Boron nitride nanotubes as a nanotransporter for anti-cancer docetaxel drug in water/ethanol solution

(2018) Elnaz Mirhaji et al.   JOURNAL OF MOLECULAR LIQUIDS

Screening of the structural, topological, and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method

(2017) Mahnaz Shahabi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

Graphdiyne as a promising material for detecting amino acids

(2015) Xi Chen et al.   Scientific Reports

Graphyne as the membrane for water desalination

(2013) Jianlong Kou et al.   Nanoscale

Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study

(2013) Ruifeng Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Biocompatible polyethylenimine-graft-dextran catiomer for highly efficient gene delivery assisted by a nuclear targeting ligand

(2013) Meng Chu et al.   Polymer Chemistry

Advanced drug delivery devices via self-assembly of amphiphilic block copolymers

(2012) Annette Rösler et al.   ADVANCED DRUG DELIVERY REVIEWS

Engineered polyethylenimine/graphene oxide nanocomposite for nuclear localized gene delivery

(2012) Tianbin Ren et al.   Polymer Chemistry

Polarizable continuum model

(2012) Benedetta Mennucci   Wiley Interdisciplinary Reviews-Computational Molecular Science

Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification

(2011) Yan Jiao et al.   CHEMICAL COMMUNICATIONS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparative aneugenicity of doxorubicin and its derivative idarubicin using fluorescence in situ hybridization techniques

(2011) Sabry M. Attia   MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS

Architecture of graphdiyne nanoscale films

(2010) Guoxing Li et al.   CHEMICAL COMMUNICATIONS

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Functional Graphene Oxide as a Nanocarrier for Controlled Loading and Targeted Delivery of Mixed Anticancer Drugs

(2009) Liming Zhang et al.   Small

PEGylated Nanographene Oxide for Delivery of Water-Insoluble Cancer Drugs

(2008) Zhuang Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nano-graphene oxide for cellular imaging and drug delivery

(2008) Xiaoming Sun et al.   Nano Research