نتایج جستجو برای: molecular simulation
تعداد نتایج: 1167011 فیلتر نتایج به سال:
Computational methods can play a significant role in characterization of the carbon-based nanocomposites by providing simulation results. In this paper, we prepared a brief review of the mechanical properties of carbon nanotubes (CNTs), Graphene, and coiled carbon nanotube (CCNTs) reinforced nanocomposites. Varies simulation studies in mechanical properties of nanocomposites including represent...
Computer simulations have become an indispensable tool in many areas of science. They can be used to study systems that cannot be solved analytically. They can be employed as “computer experiments” to test theories or to generate new theoretical concepts. They also permit access to levels of detail that are often not accessible to experiments. For example, one has complete control over the init...
MoSGrid is the acronym for Molecular Simulation Grid, a BMBF funded joint research project with the aim to offer grid services for the broad field of molecular simulations in the D-Grid infrastructure. Besides tendering various codes ranging from quantum molecular calculations (e.g. Gaussian, Turbomole) via molecular dynamics (e.g. Gromacs) to docking approaches (e.g. FlexX) for high performanc...
Integrated on-they data analysis and image synthesis is one of the most dominant challenges on modern volume visualization tools. Since volume visualiza-tion algorithms are themself computationally complex and memory intensive there is hardly a chance to eeciently integrate data analysis tools on standard single processor architectures. The development and spreading of multiprocessor systems wi...
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Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...
The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier...
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