Masoud Darvish Ganji
Department of Nanochemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University, (IAUPS), Tehran, Iran
[ 1 ] - Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations
Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...
[ 2 ] - Theoretical insights into the encapsulation of anticancer Oxaliplatin drug into single walled carbon nanotubes
The present work was an attempt to evaluate the potentialities of using SWCNTs as nanovectors for drug delivery of anticancer drug Oxaliplatin. First-principles van der Waals density functional (vdW-DF) calculations are used to investigate the incorporation of oxaliplatin inside the typical semiconducting and metallic single wall carbon nanotubes with various diameters (SWCNTs). Adsorption ener...
[ 3 ] - Hydrogen storage capacity of Si-decorated B80 nanocage: firstprinciples DFT calculation and MD simulation
Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...
[ 4 ] - Amino acids interacting with defected carbon nanotubes: ab initio calculations
The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) isinvestigated by using the density-functional theory (DFT) calculations. The adsorption energies andequilibrium distances are calculated for various configurations such as amino acid attaching to defectsites heptagon, pentagon and hexagon in defective tube and also for several molecular orientationswi...
[ 5 ] - Theoretical study of interaction between aspirine drug and Al-soped graphene nanostructure toward designing of suitable nanocarrier for drug delivery
Background: In recent years, the unique physical and chemical properties of carbon nanostructures has led to many advancements in various fields, including chemistry and pharmaceuticals. Graphene is one of the carbon nanostructures which have attracted significant attention from researchers in adsorption and release of various drugs. Due to the high surface area of graphene, it can be used as a...
[ 6 ] - Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study
The interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites ...
[ 7 ] - Separation of ibuprofen drugs enantiomers by using chiral carbon nanotube with molecular dynamics simulation
Background: The separation of drug enantiomers in the pharmaceutical industry is of great importance since most organic compounds are chiral. The main purpose of this study was to calculate the binding energy of ibuprofen isomers interacting with the CNT, according to various adsorption configurations. Moreover, we have evaluated the performance of (16.4) chiral carbon nanotube for separation o...
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