The Experts below are selected from a list of 57 Experts worldwide ranked by ideXlab platform
Majid Monajjemi - One of the best experts on this subject based on the ideXlab platform.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic
Journal of Cell and Molecular Research, 2011Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano OryanAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=- 0.25) between in vitro temperature and stability of the structure.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic simulation and computational calculations on insulin like growth factor 1 igf 1
2010Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano Oryan, Tarbiat MoallemAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=0.25) between in vitro temperature and stability of the structure.
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characterization of carbon nanotube cnt in adsorption gas monte carlo and Langevin Dynamic simulation
Journal of Physical & Theoretical Chemistry, 2008Co-Authors: L Mahdavian, Majid Monajjemi, R ZhianiAbstract:Nanostructures have considerably higher surface areas than their bulk counterparts; thereforesurfaces often play important, sometimes even dominant, roles in the nanostructure properties. Thenanocrystalline and nanotubes have low band gaps and high carrier mobility, thus offeringappealing potential as absorption gas. Interaction between methanol molecules and carbonnanotube is investigated using Monte Carlo (MC) and Langevin Dynamic (LD) simulationmethods. We study the structural, total energy, thermoDynamic properties and the acceptance ratiomethanol gas passing through an armchair carbon nanotube (7,7) have obtained in differenttemperatures. Passing gases in it changed the proportion CNT. In this study presented acomprehensive on effects of gases on CNT that it is on its electronic structure and transfer ofcharge from the atoms to the CNT. The total energy is increasing with addition temperatures.We study the structural, total energy and energy band gaps of absorption CH3OH and passesthrough CNT. They are computed with MC and LD Simulation methods at different temperatures.All the calculations were carried out using HyperChem 7.0 program package.
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characterization of nanocrystalline silicon germanium film and nanotube in adsorption gas by monte carlo and Langevin Dynamic simulation
Bulletin of The Chemical Society of Ethiopia, 2008Co-Authors: Majid Monajjemi, L Mahdavian, F MollaaminAbstract:The nanocrystalline silicon-germanium films (Si/Ge) and Si/Ge nanotubes have low band gaps and high carrier mobility, thus offering appealing potential for absorbing gas molecules. Interaction between hydrogen molecules and bare as well as functionalized Si/Ge nanofilm and nanotube was investigated using Monte Carlo (MC) and Langevin Dynamic (LD) simulation methods. It was found that the binding energy of the H 2 on the Si/Ge surface is weak, and be enhanced by increasing curvature of surface to tube form and increasing temperature. The structural, total energy and energy band gaps of H 2 absorbed nanocrystalline silicon germanium film (Si/Ge) and as it passes through Si/Ge nanotube was also studied. They are computed with MC and LD simulation the methods at different temperatures. All the calculations were carried out using HyperChem 7.0 program package. KEY WORDS: Monte Carlo , Langevin Dynamic simulation, Silicon-germanium films (Si/Ge), Si/Ge nanotube Bull. Chem. Soc. Ethiop. 2008 , 22(2), 277-286.
F Mollaamin - One of the best experts on this subject based on the ideXlab platform.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic
Journal of Cell and Molecular Research, 2011Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano OryanAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=- 0.25) between in vitro temperature and stability of the structure.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic simulation and computational calculations on insulin like growth factor 1 igf 1
2010Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano Oryan, Tarbiat MoallemAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=0.25) between in vitro temperature and stability of the structure.
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characterization of nanocrystalline silicon germanium film and nanotube in adsorption gas by monte carlo and Langevin Dynamic simulation
Bulletin of The Chemical Society of Ethiopia, 2008Co-Authors: Majid Monajjemi, L Mahdavian, F MollaaminAbstract:The nanocrystalline silicon-germanium films (Si/Ge) and Si/Ge nanotubes have low band gaps and high carrier mobility, thus offering appealing potential for absorbing gas molecules. Interaction between hydrogen molecules and bare as well as functionalized Si/Ge nanofilm and nanotube was investigated using Monte Carlo (MC) and Langevin Dynamic (LD) simulation methods. It was found that the binding energy of the H 2 on the Si/Ge surface is weak, and be enhanced by increasing curvature of surface to tube form and increasing temperature. The structural, total energy and energy band gaps of H 2 absorbed nanocrystalline silicon germanium film (Si/Ge) and as it passes through Si/Ge nanotube was also studied. They are computed with MC and LD simulation the methods at different temperatures. All the calculations were carried out using HyperChem 7.0 program package. KEY WORDS: Monte Carlo , Langevin Dynamic simulation, Silicon-germanium films (Si/Ge), Si/Ge nanotube Bull. Chem. Soc. Ethiop. 2008 , 22(2), 277-286.
Fiona Smail - One of the best experts on this subject based on the ideXlab platform.
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agglomeration Dynamics of 1d materials gas phase collision rates of nanotubes and nanorods
Small, 2019Co-Authors: Adam M Boies, Christian Hoecker, Ajinkya Bhalerao, Nikolaos Kateris, Jean De La Verpilliere, Brian Graves, Fiona SmailAbstract:© 2019 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim The agglomeration and self-assembly of gas-phase 1D materials in anthropogenic and natural systems dictate their resulting nanoscale morphology, multiscale hierarchy, and ultimate macroscale properties. Brownian motion induces collisions, upon which 1D materials often restructure to form bundles and can lead to aerogels. Herein, the first results of collision rates for 1D nanomaterials undergoing thermal transport are presented. The Langevin Dynamic simulations of nanotube rotation and translation demonstrate that the collision kernels for rigid nanotubes or nanorods are ≈10 times greater than spherical systems. Resulting reduced order equations allow straightforward calculation of the physical parameters to determine the collision kernel for straight and curved 1D materials from 102 to 106 nm length. The collision kernels of curved 1D structures increase ≈1.3 times for long (>102 nm), and ≈5 times for short (≈102 nm) relative to rigid materials. Applications of collision frequencies allow the first kinetic analysis of aerogel self-assembly from gas-phase carbon nanotubes (CNTs). The timescales for CNT collision and bundle formation (0.3–42 s) agree with empirical residence times in CNT reactors (3–15 s). These results provide insights into the CNT length, number, and timescales required for aerogel formation, which bolsters our understanding of mass-produced 1D aerogel materials.
Shahrbano Oryan - One of the best experts on this subject based on the ideXlab platform.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic
Journal of Cell and Molecular Research, 2011Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano OryanAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=- 0.25) between in vitro temperature and stability of the structure.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic simulation and computational calculations on insulin like growth factor 1 igf 1
2010Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano Oryan, Tarbiat MoallemAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=0.25) between in vitro temperature and stability of the structure.
Reihaneh Sabbaghzadeh - One of the best experts on this subject based on the ideXlab platform.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic
Journal of Cell and Molecular Research, 2011Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano OryanAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=- 0.25) between in vitro temperature and stability of the structure.
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the effect of monte carlo molecular Dynamic and Langevin Dynamic simulation and computational calculations on insulin like growth factor 1 igf 1
2010Co-Authors: Reihaneh Sabbaghzadeh, Majid Monajjemi, F Mollaamin, Shahrbano Oryan, Tarbiat MoallemAbstract:Insulin-like growth factor (IGF-1) is an anti-apoptosis factor in multiple cell types associated with various cancers. Computational methods allow investigating the systems between 50–100 atoms in the frame of quantum mechanics and up to 50,000 atoms with molecular Dynamics. Since there are specific interactions between the residues, the solvent could play an important role in the stability of the native structure. Therefore it is useful to carry out such simulations at atomistic detail. MC, MD and LD simulations of the IGF-1 were performed with the HyperChem7.0 program. The geometries, and the interaction energies, bonds, angles, stretch-bends, electrostatic and the VDW Interactions were carried out in solution and gas phase. We have computed the transition temperature for the IGF-1 molecule. Studying the changes occurred in the potential energy of the three force fields showed that Amber force field is better than MM+ and OPLS force field and also MD simulation, at least in this model, is more effective than MC and LD methods. After equilibration, the MD simulation was very stable, and the difference between the relation coefficients R2=0.8173 in gas and R2=0.7558 in water was compared. The Pearson correlation suggests that there is an inverse relationship (R=0.25) between in vitro temperature and stability of the structure.
