MSBP
From HP-SEE Wiki
Contents |
General Information
- Application's name: Modeling of some biochemical processes with the purpose of realization of their thin and purposeful synthesis
- Virtual Research Community: Life Sciences VC
- Scientific contact: Jumber Kereselidze, Ramaz Kvatadze ramaz@grena.ge
- Technical contact: George Mikuchadze gmikuchadze@gmail.com
- Developers: Scientific groups of biophysical chemistry of the Tbilisi State University and the Sokhumi State University
- Web site: http://tobefilledin/
Short Description
One of the priority directions of modern natural sciences is the research and creation of an opportunity of realization of thin end purposeful synthesis of nucleotide bases. Solution of this problem is directly connected to application of modern methods of quantum chemistry (DFT- Density Function Theory) and molecular mechanics. The scientific groups of biophysical chemistry of the Tbilisi State University and the Sokhumi State University during last years are engaged in research of modeling of transformations of biochemical macromolecular systems (amino acids, proteins and DNA) with the use of the appropriate computer programs (program package „ PRIRODA – 04“, P6, P32 - Moscow State University). The main characteristics of the PRIRODA quantum-chemical program designed for the study of complex molecular systems by the density functional theory, at the MP2, MP3, and MP4 levels of multiparticle perturbation theory, and by the coupled-cluster single and double excitations method (CCSD) with the application of parallel computing.
Problems Solved
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Scientific and Social Impact
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Collaborations and Beneficiaries
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Technical Features and HP-SEE Implementation
- Primary programming language: Tobefilledin
- Parallel programming paradigm: Tobefilledin
- Main parallel code: Tobefilledin
- Pre/post processing code: Tobefilledin
- Application tools and libraries: Enumerate (comma separated)
- Number of cores required: Tobefilledin
- Minimum RAM/core required: Tobefilledin
- Storage space during a single run: Tobefilledin
- Long-term data storage: Tobefilledin
Usage Example
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Publications
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