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RISHow Doxorubicin Anticancer Drug Interacts with Folic Acid and APTES Functional Groups: A First Principle Study
The aim of this study was to investigate the interactions of doxorubicin (DOX)
anticancer drug with folic acid (FA) molecule as an important functional
group for surface modification of silica nanoparticles. ...
Theoretical Study of the Transport Phenomena of Ibuprofen Chiral Molecules Inside Nanopores of Lysozyme Protein Crystal
In pharmacological study the separation of the enantiomers of a racemic mixture is very important because only one enantiomers of a racemic drug has useful pharmacological activities. Chiral chromatography is the most ...
A Mimetic AmorphousActive CarbonModel Using Molecular Dynamics Simulation
Porous carbons are disordered materials with applications in many areas such as catalysis, molecular separation, and energy storage/conversion. Among porous materials,active carbons are the most popular materials in ...
Investigating the effect of Carbon Nano Tube Properties on the Lithium Ion Storage Capacity
Nowadays, lithium ion batteries have been attracted researchers attentions for energy storage in portable electronic devices. In comparison to alternative battery technologies, Li ion batteries provide one of the best ...
A Mimetic AmorphousActive CarbonModel Using Molecular Dynamics Simulation
Porous carbons are disordered materials with applications in many areas such as catalysis, molecular separation, and energy storage/conversion. Among porous materials, active carbons are the most popular materials in ...
Investigating the Ibuprofen Chiral Forms Interactions with Single Wall Carbon Nanotube
The aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside single
wall carbon nano tube (SWCNT) using mathematical modeling. To achieve this goal, molecular dynamics
simulation ...
Transport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube
In this work, a molecular dynamics simulation studyof the transport of water - methanol mixture throughthe single wall carbon nanotube (SWCNT) is reported. Methanol and water are selected as fluidmolecules since water ...
Investigating the Physicochemical and Transport Properties of LiTFA Ionic Liquids by Molecular Dynamics Simulation
The physicochemical properties of a new lithium ionic liquid (LiTFA) such as density, viscosity, ionic conductivity, and self-diffusion coefficient were calculated using molecular dynamics simulations. The backbone of this ...
Molecular Dynamics Simulation of Water in Single Wall Carbon Nanotube
The overall aim of this study is to calculate some water properties in the single wall
carbon naotubes (SWCNT) and compare them to the bulk water to investigate the
deviation of water properties inside the ...
Molecular dynamics simulation of lithium ion diffusion in LiCoO2 cathode material
In this study, lithium ion (Li+) diffusion inside lithium cobalt oxide (LiCoO2) as a cathode material is investigated using molecular dynamics (MD) simulation. The effect of some important parameters such as voltage, Li+ ...