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標題: | 最大似然法在時間序列資料分析的應用與全身麻醉藥(三氟氯溴乙烷)在細胞膜內的分子動力學模擬 Maximum Likelihood Method in Time Series Data Analysis and Molecular Dynamics Simulations of a General Anesthetic inside a Membrane |
作者: | Kai-Ming Tu 涂楷旻 |
指導教授: | 龐寧寧(Ning-Ning Pang) |
關鍵字: | 最大似然法,資料分析,分子動力學模擬,全身麻醉藥,三氟氯溴乙烷,自由能變化, maximum likelihood,data analysis,energy representation,molecular dynamics simulations,halothane,DMPC,free-energy change, |
出版年 : | 2008 |
學位: | 碩士 |
摘要: | 此篇論文包含兩個部份:最大似然法以及全身麻醉藥(三氟氯溴乙烷)的分子動力學模擬。
第一部份,介紹最大似然法在分析時間序列資料上的應用,並且以電腦模擬的資料加以測試。 第二部份,介紹分子動力學模擬以及能量表示法應用在全身麻醉藥的研究。利用分子動力學模擬以及能量表示法,我計算了在不同壓力下將三氟氯溴乙烷(Halothane)溶入dimyristoylphosphatidylcholine(DMPC)水合物的自由能改變,壓力分別為 1 大氣壓、200 大氣壓以及 400 大氣壓。結果顯示三氟氯溴乙烷偏好待在 DMPC 的前頭原子群與碳鏈尾端之間的區域,介於距細胞膜中央 10 埃至 15 埃的距離。另外也發現壓力對於三氟氯溴乙烷從純水溶入 DMPC 的自由能改變所造成的影響很小,且對於三氟氯溴乙烷的偏好區域沒有可觀的影響。 Two topics are covered by this thesis: the maximum likelihood method and molecular dynamics simulations of general anesthetics, halothane. For the first topic, I introduce the maximum likelihood method and its application in analyzing time series data, and then test it with simulated data. For the second topic, I introduce molecular dynamics (MD) simulations and the method of energy representation to general anesthetic research. Using the MD simulations and the method of energy representation, I have calculated the free-energy change of inserting a halothane molecule into different depths of a hydrated dimyristoylphosphatidylcholine (DMPC) bilayer at pressures of 1atm, 200atm and 400atm. It is found that halothane preferentially resides in the region between the headgroup and the lipid tails, between 10Å and 15Å from the centre of the membrane. It is also found that pressure has no detectable effect on the free-energy change of inserting a halothane from bulk water to DMPC, and does not change the regional preference of halothane, either. |
URI: | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/9744 |
全文授權: | 同意授權(全球公開) |
顯示於系所單位: | 物理學系 |
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