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p53 search and recognition dynamics on DNA studied by multi-scale simulations / p53のDNA探索と認識過程のマルチスケールシミュレーションによる研究Terakawa, Tsuyoshi 24 March 2014 (has links)
京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第18117号 / 理博第3995号 / 新制||理||1576(附属図書館) / 30975 / 京都大学大学院理学研究科生物科学専攻 / (主査)教授 高田 彰二, 教授 大野 睦人, 准教授 土井 知子 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM
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Spatial-Decomposition Analysis of Electrical Conductivity in Concentrated Ionic Systems / 濃厚イオン系における電気伝導度の空間分割解析Tu, Kai-Ming 23 March 2015 (has links)
京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第18816号 / 理博第4074号 / 新制||理||1586(附属図書館) / 31767 / 京都大学大学院理学研究科化学専攻 / (主査)教授 長谷川 健, 准教授 安藤 耕司, 教授 林 重彦 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM
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Atomistically Deciphering Functional Large Conformational Changes of Proteins with Molecular Simulations / 分子シミュレーションによるタンパク質の機能的大規模構造変化の原子論的解明Tamura, Kouichi 23 March 2016 (has links)
京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第19521号 / 理博第4181号 / 新制||理||1600(附属図書館) / 32557 / 京都大学大学院理学研究科化学専攻 / (主査)教授 林 重彦, 教授 谷村 吉隆, 教授 松本 吉泰 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM
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Origins and Implications of Translational/Reorientational Decoupling in Bulk and Nanoconfined Glass-Forming LiquidsDiaz Vela, Daniel Mauricio January 2018 (has links)
No description available.
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Morphology and Dynamics of Catenanes in Dilute Solutions and at Liquid/Liquid InterfaceAkbari , Saeed January 2018 (has links)
No description available.
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Vapor-grown carbon nanofiber/vinyl ester nanocomposites: designed experimental study of mechanical properties and molecular dynamics simulationsNouranian, Sasan 30 April 2011 (has links)
The use of nanoreinforcements in automotive structural composites has provided promising improvements in their mechanical properties. For the first time, a robust statistical design of experiments approach was undertaken to demonstrate how key formulation and processing factors (nanofiber type, use of dispersing agent, mixing method, nanofiber weight fraction, and temperature) affected the dynamic mechanical properties of vapor-grown carbon nanofiber (VGCNF)/vinyl ester (VE) nanocomposites. Statistical response surface models were developed to predict nanocomposite storage and loss moduli as functions of significant factors. Only ~0.50 parts of nanofiber per hundred parts resin produced a roughly 20% increase in the storage modulus versus that of the neat VE at room temperature. Optimized nanocomposite properties were predicted as a function of design factors employing this methodology. For example, the use of highshear mixing (one of the mixing methods in the design) with the oxidized VGCNFs in the absence of dispersing agent or arbitrarily with pristine VGCNFs in the presence of dispersing agent was found to maximize the predicted storage modulus over the entire temperature range (30-120 °C). To study the key concept of interphase in thermoset nanocomposites, molecular dynamics simulations were performed to investigate liquid VE resin monomer interactions with the surface of a pristine VGCNF. A liquid resin having a mole ratio of styrene to bisphenol A-diglycidyl dimethacrylate monomers consistent with a 33 wt% styrene VE resin was placed in contact with both sides of pristine graphene sheets, overlapped like shingles, to represent the outer surface of a pristine VGCNF. The relative monomer concentrations were calculated in a direction progressively away from the surface of the graphene sheets. At equilibrium, the styrene/VE monomer ratio was higher in a 5 Å thick region adjacent to the nanofiber surface than in the remaining liquid volume. The elevated styrene concentration near the nanofiber surface suggests that a styrene-rich interphase region, with a lower crosslink density than the bulk matrix, could be formed upon curing. Furthermore, styrene accumulation in the immediate vicinity of the nanofiber surface might, after curing, improve the nanofiber-matrix interfacial adhesion compared to the case where the monomers were uniformly distributed throughout the matrix.
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Voltage Applied Molecular Simulation Studies on Electrochemical Interface utilizing the Chemical Potential Equalization Principle / 化学ポテンシャル平衡法を利用した電気化学界面の電圧印加分子シミュレーションTakahashi, Ken 23 March 2023 (has links)
京都大学 / 新制・課程博士 / 博士(工学) / 甲第24635号 / 工博第5141号 / 新制||工||1982(附属図書館) / 京都大学大学院工学研究科分子工学専攻 / (主査)教授 佐藤 啓文, 教授 作花 哲夫, 教授 寺村 謙太郎 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DGAM
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CHARGED POLYELECTROLYTE BRUSHES FOR VOLTAGE-CONTROLLED GATING OF NANOFLUIDIC CHANNEL: MOLECULAR DYNAMICS SIMULATIONOuyang, Hui 19 May 2010 (has links)
No description available.
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Molecular Simulation of Dipsersion and Mechanical Stability of Organically Modified Layered Silicates in Polymer MatricesFu, Yao-Tsung 19 April 2011 (has links)
No description available.
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Langevin Dynamics Simulation of Catenaned Polymer Translocation through A Nanopore under A Driving ForceWang, Zifeng 03 May 2021 (has links)
No description available.
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