AppTemp
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== Short Description == | == Short Description == | ||
| - | . | + | The parallel molecular dynamics simulation of complex system consisting of surfactant/polymer mixtures is planning to carry out. The self –assembling of surfactant systems is also planning to study. |
| - | + | The MD results together with experimental finding will help to understand the mechanism of interactions in physical point of view and, which is most important, will give us an important information concerning the conformation and localization of system components (polymer, surfactant, water, ect.). The main research method is the molecular dynamics (MD) simulation, as well as for comparison the GPS measurement and X-ray methods are planning to use. | |
| - | ... | + | The application based on NAMD and GROMACS packages, which are designed for high-performance simulation of large molecular systems. |
== Problems Solved == | == Problems Solved == | ||
| - | + | The investigations will help to understand the mechanism of interaction of anionic SDS and cationic/anionic/noncharged polymer and to receive important information on the dynamical and structural features of mentioned systems. | |
== Scientific and Social Impact == | == Scientific and Social Impact == | ||
Revision as of 12:07, 22 December 2011
General Information
- Application's name: Molecular Dynamics Study of Complex Systems (MDSCS)
- Application's acronym: MDSCS
- Virtual Research Community: VRC "Life Sciences"
- Scientific contact: Dr. Armen Poghosyan, sicnas@sci.am
- Technical contact: Dr. Hrachya Astsatryan, hrach@sci.am
- Developers: National Academy of Sciences of the Republic of Armenia
- Web site: ...
Short Description
The parallel molecular dynamics simulation of complex system consisting of surfactant/polymer mixtures is planning to carry out. The self –assembling of surfactant systems is also planning to study. The MD results together with experimental finding will help to understand the mechanism of interactions in physical point of view and, which is most important, will give us an important information concerning the conformation and localization of system components (polymer, surfactant, water, ect.). The main research method is the molecular dynamics (MD) simulation, as well as for comparison the GPS measurement and X-ray methods are planning to use. The application based on NAMD and GROMACS packages, which are designed for high-performance simulation of large molecular systems.
Problems Solved
The investigations will help to understand the mechanism of interaction of anionic SDS and cationic/anionic/noncharged polymer and to receive important information on the dynamical and structural features of mentioned systems.
Scientific and Social Impact
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Collaborations
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Beneficiaries
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Number of users
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Development Plan
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Resource Requirements
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Technical Features and HP-SEE Implementation
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Usage Example
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Infrastructure Usage
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- Achieved scalability: ... cores
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- Applied for access on: ...
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Running on Several HP-SEE Centres
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Achieved Results
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Publications
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Foreseen Activities
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