Molecular Dynamics Simulation of Synthetic Polymers
نویسنده
چکیده
منابع مشابه
بررسی جذب سطحی در نانوکامپوزیتهای گرافن/ اکسیدگرافن- پلیمرهای تقویت شده بهروش شبیهسازی دینامیک مولکولی واکنشی
Abstract: In this work, the amounts of the adsorption of conjugated polymers onto graphene/ graphene oxide were examined by reactive force-field molecular dynamics simulation. The polymers were poly(3-hexylthiophene) (P3HT) and poly(phenothiazine vinylene-polythiophene)(PTZV-PT). The length and width of the graphene sheet were 95.19 Å and 54.16 Å, respectively. The graphene oxide sheets with di...
متن کاملParallel MD–Simulation of Synthetic Polymer Chains
We have developed and implemented parallel algorithms for the molecular dynamics simulation of synthetic polymer chains. Our package has been specifically designed for distributed–memory machines like the widespread Cray T3E, but it can also be used on clusters of workstations and on a single workstation (i.e., it runs also sequentially). The target molecules are single synthetic polymer chains...
متن کاملInvestigation the Mechanism of Interaction between Inhibitor ALISERTIB with Protein Kinase A and B Using Modeling, Docking and Molecular Dynamics Simulation
The high level of conservation in ATP-binding sites of protein kinases increasingly demandsthe quest to find selective inhibitors with little cross reactivity. Kinase kinases are a recently discovered group of Kinases found to be involved in several mitotic events. These proteins represent attractive targets for cancer therapy with several small molecule inhibitors undergoing different ph...
متن کاملMolecular Dynamics Simulation of Water Transportation through Aquaporin-4 in Rat Brain Cells
This paper investigates the mechanism of water transportation through aquaporin-4(AQP4) of ratbrain cells by means of molecular dynamics simulation with CHARMM software. The AQP4 wasembedded into a bilayer made of Dimystroilphosphatylcholine (DMPC). The results illustrate thatwater molecules move through AQP4's channel with change of orientation of oxygen of eachwater molecule.
متن کاملMolecular Dynamics Simulation of Potassium Chloride Melting(.I. Microcrystal Simulation and Sample Size Effect)
The effect of sample size on the melting parameter of simulated potassium chloride microcrystal is investigated by molecular dynamics simulation. The size of microcrystal is varied from 8 to 4096 ions. The increase in melting temperature with sample size was found to be in good agreement with the theory.
متن کامل