• 제목/요약/키워드: integral bases

검색결과 13건 처리시간 0.017초

The Effect of Water in Four Adenine-Thymine and Three Guanine-Cytosine Pairs: Combining Quantum and Statistical Mechanics

  • Lee, Jinkeong;Ham, Sihyun
    • EDISON SW 활용 경진대회 논문집
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    • 제4회(2015년)
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    • pp.151-155
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    • 2015
  • The molecular interactions between the nucleic acid bases and water molecules are important in organism. Despite Adenine-Thymine Hoogsteen base pair and Guanine-Cytosine Watson-Crick base pair have been demonstrated to be most stable in a gas phase, the effect of water on the stability of these base pairs remains elusive. Here we report the structural and thermodynamic characteristics on possible Adenine-Thymine and Guanine-Cytosine base pairs in a gas phase as well as in an aqueous phase by using quantum mechanical method and statistical mechanical calculations. First, we optimized the direct base-pair interaction energies of four Adenine-Thymine base pairs (Hoogsteen base pair, reverse Hoogsteen base pair, Watson-Crick base pair, and reverse Watson-Crick base pair) and three Guanine-Cytosine base pairs (GC1 base pair, GC2 base pair, and Watson Crick base pair) in a gas phase at the $B3LYP/6-31+G^{**}$ level. Then, the effect of solvent was quantified by the electronic reorganization energy and the solvation free energy by statistical mechanical calculations. Thereby, we discuss the effect of water on the stability of Adenine-Thymine and Guanine-Cytosine base pairs, and argue why Adenine-Thymine Watson-Crick base pair and Guanine-Cytosine Watson-Crick base pair are most stable in an aqueous environment.

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Uncertainty and sensitivity analysis in reactivity-initiated accident fuel modeling: synthesis of organisation for economic co-operation and development (OECD)/nuclear energy agency (NEA) benchmark on reactivity-initiated accident codes phase-II

  • Marchand, Olivier;Zhang, Jinzhao;Cherubini, Marco
    • Nuclear Engineering and Technology
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    • 제50권2호
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    • pp.280-291
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    • 2018
  • In the framework of OECD/NEA Working Group on Fuel Safety, a RIA fuel-rod-code Benchmark Phase I was organized in 2010-2013. It consisted of four experiments on highly irradiated fuel rodlets tested under different experimental conditions. This benchmark revealed the need to better understand the basic models incorporated in each code for realistic simulation of the complicated integral RIA tests with high burnup fuel rods. A second phase of the benchmark (Phase II) was thus launched early in 2014, which has been organized in two complementary activities: (1) comparison of the results of different simulations on simplified cases in order to provide additional bases for understanding the differences in modelling of the concerned phenomena; (2) assessment of the uncertainty of the results. The present paper provides a summary and conclusions of the second activity of the Benchmark Phase II, which is based on the input uncertainty propagation methodology. The main conclusion is that uncertainties cannot fully explain the difference between the code predictions. Finally, based on the RIA benchmark Phase-I and Phase-II conclusions, some recommendations are made.

결혼 이주 가정 및 중도 입국 청소년들의 민족 정체성 탐색과 형성 (Rethinking Immigration, Remaking Identities: Exploration of Ethnic Identity among the Immigrant Adolescents and the Adolescents Born in Marital-Immigrant Families in Korea)

  • 김기현;이재희;홍혜미
    • 사회복지연구
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    • 제44권1호
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    • pp.165-192
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    • 2013
  • 본 연구는 결혼 이주 가정 및 중도입국 청소년들의 민족 정체성 탐색 및 형성과 그 맥락적 조건들을 살펴보았다. 이를 위해 연구자들은 일반 중고등학교에 재학 중인 13-17세 결혼 이주 및 중도 입국 청소년 17명과 심층 인터뷰를 진행했으며, 연구결과 참여자들의 민족 정체성이 다양한 차원으로 구성되어 있음을 확인할 수 있었다. 구체적으로, 청소년들의 민족 정체성을 이해하는 데에는 스스로 규정하기, 규정의 근거, 정체성에 대한 개인의 정서적 반응, 그리고 정체성의 형성 상태 등 다양한 측면들이 중요하게 관여되어 있는 것으로 나타났으며, 청소년들은 자신의 민족 정체성과 관련된 다양한 사회 문화적 경험들을 하고 있음을 알 수 있었다. 이러한 연구 결과를 바탕으로 이주 청소년 연구 및 서비스 제공을 위한 학문적, 실천적 함의를 제시하였다.