Molecular dynamics simulation of functionalized graphene surface for high efficient loading of doxorubicin

Mirhosseini, Mohammad; Rahmati, Mahmoud; Zargarian, Seyed Shahrooz; Khordad, R.

doi:10.1016/j.molstruc.2017.04.007

Cited by 31 publications

(12 citation statements)

References 43 publications

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“…And the higher the peak of the RDF, the greater the degree of aggregation. [ 48 ] The RDF can be calculated by the following equation [ 49,50 ]

\begin{equation}g\left( r \right) = \frac{{dN}}{{\rho 4\pi {r}^2dr}}\end{equation}

where r denotes the distance between the particles, N denotes the number of particles, and ρ denotes the average density of the entire system. For amorphous polymers, g ( r ) tends to 1 as the distance r tends to the infinity.…”

Section: Resultsmentioning

confidence: 99%

Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices

Liu

Duan

Zhao

et al. 2022

Macro Theory & Simulations

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This work investigates the compatibility of ten commercially available accelerators and ten antioxidants with three types of rubber by using molecular dynamics simulation. By constructing fully atomistic models of rubber and small molecules, firstly, the length and number of polymer chains, as well as the number of small molecules are optimized by calculating the solubility parameter. All simulated systems are guaranteed to reach equilibrium by checking the change of the density and energy. Then this work shows that the simulated results match well with each other, which are obtained from the value and the difference of the binding energy of the rubber systems, fractional free volume of the rubber systems, and self-diffusion coefficient of small molecules calculated from the mean square displacement-time curve. And some small molecules which are more compatible with rubbers are found. More importantly, this study can further determine their compatibility preference by calculating the partition coefficients of small molecules in the rubber blends. Meanwhile, the temperature effect on the change of the compatibility is as well examined. In general, this work provides some guidance for determining the compatibility between rubber and small-molecule additives, enabling the design of high-performance rubber materials.

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“…And the higher the peak of the RDF, the greater the degree of aggregation. [ 48 ] The RDF can be calculated by the following equation [ 49,50 ]

\begin{equation}g\left( r \right) = \frac{{dN}}{{\rho 4\pi {r}^2dr}}\end{equation}

Section: Resultsmentioning

confidence: 99%

Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices

Liu

Duan

Zhao

et al. 2022

Macro Theory & Simulations

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“…MD simulations were done with the Forcite module of the Materials Studio 9 software [ 49 ] in the NVT ensemble (constant number of particles N, constant volume V, and constant temperature T) at 298 K during 10 ns of simulation length. The interactions between atoms were calculated using the COMPASS forcefield, which is a force field parameterized using experimental and ab initio results that enables an accurate prediction of various gas-phase and condensed-phase properties of several organic and inorganic materials [ 50 ], including graphene and graphene-based materials [ 44 , 51 , 52 ]. The temperature was kept constant using a Nosé-Hoover thermostat .…”

Section: Models and Calculation Methodsmentioning

confidence: 99%

“…The interaction between graphene-based materials and different nanoparticles and polymers has been described in many research works by MD [ 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 ]. Several other authors have performed molecular modeling studies on the interaction between graphene and PEG [ 43 , 44 , 45 , 46 , 47 , 48 ].…”

Section: Introductionmentioning

confidence: 99%

Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

Lado-Touriño

Páez-Pavón

2021

Nanomaterials

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The excessive use of antibiotics has contributed to the rise in antibiotic-resistant bacteria, and thus, new antibacterial compounds must be developed. Composite materials based on graphene and its derivatives doped with metallic and metallic oxide nanoparticles, particularly Ag, Cu, and Cu oxides, hold great promise. These materials are often modified with polyethylene glycol (PEG) to improve their pharmacokinetic behavior and their solubility in biological media. In this work, we performed molecular dynamics (MD) simulations to study the interaction between small Ag, Cu, and CuO clusters and several graphene-based materials. These materials include pristine graphene (PG) and pristine graphene nanoplatelets (PGN) as well as PEGylated graphene oxide (GO_PEG) and PEGylated graphene oxide nanoplatelets (GO-PEG_N). We calculated the adsorption energies, mean equilibrium distances between the nanoparticles and graphene surfaces, and mean square displacement (MSD) of the nanoclusters. The results show that PEGylation favors the adsorption of the clusters on the graphene surfaces, causing an increase in adsorption energies and a decrease in both distances and MSD values. The strengthening of the interaction could be crucial to obtain effective antibacterial compounds.

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“…MD simulations were also useful for studying the adsorption of DOX and functionalized graphene, in particular comparing hydroxyl (-OH), carboxyl (-COOH), methyl (-CH 3 ) and amine (-NH 2 ) groups [300]. The results showed that G-COOH adsorbed DOX more effectively in comparison to other functionalized graphene thanks to a higher binding energy.…”

Section: Doxorubicinmentioning

confidence: 99%

Molecular Interpretation of Pharmaceuticals’ Adsorption on Carbon Nanomaterials: Theory Meets Experiments

2020

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The ability of carbon-based nanomaterials (CNM) to interact with a variety of pharmaceutical drugs can be exploited in many applications. In particular, they have been studied both as carriers for in vivo drug delivery and as sorbents for the treatment of water polluted by pharmaceuticals. In recent years, the large number of experimental studies was also assisted by computational work as a tool to provide understanding at molecular level of structural and thermodynamic aspects of adsorption processes. Quantum mechanical methods, especially based on density functional theory (DFT) and classical molecular dynamics (MD) simulations were mainly applied to study adsorption/release of various drugs. This review aims to compare results obtained by theory and experiments, focusing on the adsorption of three classes of compounds: (i) simple organic model molecules; (ii) antimicrobials; (iii) cytostatics. Generally, a good agreement between experimental data (e.g. energies of adsorption, spectroscopic properties, adsorption isotherms, type of interactions, emerged from this review) and theoretical results can be reached, provided that a selection of the correct level of theory is performed. Computational studies are shown to be a valuable tool for investigating such systems and ultimately provide useful insights to guide CNMs materials development and design.

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Molecular dynamics simulation of functionalized graphene surface for high efficient loading of doxorubicin

Cited by 31 publications

References 43 publications

Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices

Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices

Interaction between Graphene-Based Materials and Small Ag, Cu, and CuO Clusters: A Molecular Dynamics Study

Molecular Interpretation of Pharmaceuticals’ Adsorption on Carbon Nanomaterials: Theory Meets Experiments

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