Interaction and multiscale mechanics

  • 제4권3호
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  • Pages.219-237
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  • 2011
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  • 1976-0426(pISSN)
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  • 2092-6200(eISSN)
테크노프레스 (Techno-Press)
권호 표지
DOI QR코드

DOI QR Code

On the continuum formulation for modeling DNA loop formation

  • Teng, Hailong (Civil & Environmental Engineering Department, University of California, Los Angeles (UCLA)) ;
  • Lee, Chung-Hao (Civil & Environmental Engineering Department, University of California, Los Angeles (UCLA)) ;
  • Chen, Jiun-Shyan (Civil & Environmental Engineering Department, University of California, Los Angeles (UCLA))
  • 투고 : 2011.04.28
  • 심사 : 2011.06.06
  • 발행 : 2011.09.25
⟨ 이전 논문 다음 논문 ⟩

초록

Recent advances in scientific computing enable the full atomistic simulation of DNA molecules. However, there exists length and time scale limitations in molecular dynamics (MD) simulation for large DNA molecules. In this work, a two-level homogenization of DNA molecules is proposed. A wavelet projection method is first introduced to form a coarse-grained DNA molecule represented with superatoms. The coarsened MD model offers a simplified molecular structure for the continuum description of DNA molecules. The coarsened DNA molecular structure is then homogenized into a three-dimensional beam with embedded molecular properties. The methods to determine the elasticity constants in the continuum model are also presented. The proposed continuum model is adopted for the study of mechanical behavior of DNA loop.

키워드

참고문헌

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피인용 문헌

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