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

Interaction of iron nanoparticles with nervous system: an in vitro study

(2017) Gelare Hajsalimi et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

DFT Calculations and Molecular Dynamics Simulation Study on the Adsorption of 5-Fluorouracil Anticancer Drug on Graphene Oxide Nanosheet as a Drug Delivery Vehicle

(2017) Fatemeh Safdari et al.   Journal of Inorganic and Organometallic Polymers and Materials

Doped-SiCNT as a promising sensor for detection of CS2 molecule

(2017) Hamideh Ghiassi et al.   Journal of Sulfur Chemistry

Nanoparticle Fullerene (C60) demonstrated stable binding with antibacterial potential towards probable targets of drug resistant Salmonella typhi – a computational perspective and in vitro investigation

(2016) Sinosh Skariyachan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Elucidation of structural and functional properties of albumin bound to gold nanoparticles

(2016) Jessy Mariam et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Spectroscopic studies of interaction between CuO nanoparticles and bovine serum albumin

(2016) Paniz Esfandfar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Probing the conformational changes and peroxidase-like activity of cytochrome c upon interaction with iron nanoparticles

(2016) Vida Jafari Azad et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Solvent effects on the structural, electronic properties and intramolecular N–H O hydrogen bond strength of 5-aminomethylene-pyrimidine-2,4,6 trion with DFT calculations

(2016) Samaneh Pasban et al.   JOURNAL OF MOLECULAR LIQUIDS

Theoretical calculations of intramolecular hydrogen bond of the 2-Amino-2, 4, 6-cycloheptatrien-1-one in the gas phase and solution: Substituent effects and their positions

(2016) Narges Khatoon Attaran Toosy et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Interactions of the 5-fluorouracil anticancer drug with DNA pyrimidine bases: a detailed computational approach

(2015) Leila Hokmabady et al.   STRUCTURAL CHEMISTRY

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

(2015) Maryam Zaboli et al.   STRUCTURAL CHEMISTRY

Immunosuppressive agent leflunomide: A SWNTs-immobilized dihydroortate dehydrogenase inhibitory effect and computational study of its adsorption properties on zigzag single walled (6,0) carbon and boron nitride nanotubes as controlled drug delivery devices

(2014) Heidar Raissi et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Electronic structures, intramolecular hydrogen bond interaction, and aromaticity of substituted 4-amino-3-penten-2-one in ground and electronic excited state

(2014) Mahnaz Shahabi et al.   STRUCTURAL CHEMISTRY

Preparation of conductive polyaniline/graphene nanocomposites via in situ emulsion polymerization and product characterization

(2014) Hossein Baniasadi et al.   SYNTHETIC METALS

Biocompatible graphene oxide as a folate receptor-targeting drug delivery system for the controlled release of anti-cancer drugs

(2014) Xubo Zhao et al.   RSC Advances

Scalable enhancement of graphene oxide properties by thermally driven phase transformation

(2013) Priyank V. Kumar et al.   Nature Chemistry

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

(2013) Meng Chu et al.   Polymer Chemistry

The preparation of functionalized graphene oxide for targeted intracellular delivery of siRNA

(2012) Xiaoying Yang et al.   JOURNAL OF MATERIALS CHEMISTRY

On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study

(2012) Ernesto Chigo Anota et al.   JOURNAL OF MOLECULAR MODELING

Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis

(2012) Mehdi D. Esrafili   JOURNAL OF MOLECULAR MODELING

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

Purified Graphene Oxide Dispersions Lack In Vitro Cytotoxicity and In Vivo Pathogenicity

(2012) Hanene Ali-Boucetta et al.   Advanced Healthcare Materials

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

(2011) Liming Zhang et al.   Small

Chitosan nanoparticles as a new delivery system for the chemotherapy agent tegafur

(2010) José L. Arias et al.   DRUG DEVELOPMENT AND INDUSTRIAL PHARMACY

First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide

(2010) J. J. Hernández Rosas et al.   JOURNAL OF MOLECULAR MODELING

Nanocarriers’ entry into the cell: relevance to drug delivery

(2009) Hervé Hillaireau et al.   CELLULAR AND MOLECULAR LIFE SCIENCES

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

5-Fluorouracil: Mechanisms of Resistance and Reversal Strategies

(2008) Ning Zhang et al.   MOLECULES

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS