2017 Fiscal Year Final Research Report
Optimal method for biomolecular simulation
| Project/Area Number |
26790083
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Computational science
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| Research Institution | Nagoya University (2015-2017)
Ritsumeikan University (2014) |
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Principal Investigator |
Tetsuro Nagai 名古屋大学, 理学研究科, 助教 (90706566)
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| Project Period (FY) |
2014-04-01 – 2018-03-31
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| Keywords | 分子動力学シミュレーション |
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| Outline of Final Research Achievements |
In this project, between 2014 and 2017, we investigated the optimal parameters with respect to replica-exchange molecular dynamics method and simulated-tempering method, which are important for biomolecular simulation. In both methods, it is necessary to perform molecular dynamics simulation at a temperature higher than the temperature at which we want to examine actually. However, such high temperature molecular dynamics simulation is unstable. As a method to eliminate this problem, a mass-scaling method has been developed.
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| Free Research Field |
生物物理
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