本文選題：DNA水凝膠 + 粗粒化模型��； 參考：《物理學(xué)報》2017年15期

【摘要】：DNA超分子水凝膠在生物、醫(yī)學(xué)領(lǐng)域具有廣闊的應(yīng)用前景,基于計算模擬技術(shù)研究其分子結(jié)構(gòu)與其宏觀性能關(guān)系具有重要意義.歸因于其復(fù)雜的結(jié)構(gòu)和較大的相關(guān)時間空間尺度,目前針對DNA水凝膠的分子建模與模擬研究比較缺乏.本文建立了一種DNA水凝膠的粗�；Ｐ�,采用分子動力學(xué)模擬的方法針對一種模塊化純DNA水凝膠進行了研究.模擬結(jié)果表明其凝膠態(tài)介觀結(jié)構(gòu)為多孔海綿狀,其交聯(lián)度與水凝膠的濃度成正相關(guān),并得出了其轉(zhuǎn)變溫度的范圍等.模擬結(jié)果與相關(guān)實驗定性或半定量符合,表明該模型可能用于該模塊化DNA水凝膠等類似系統(tǒng)的結(jié)構(gòu)功能關(guān)系研究.
[Abstract]:DNA supramolecular hydrogels have broad application prospects in biological and medical fields. It is of great significance to study the relationship between molecular structure and macroscopical properties of DNA hydrogels based on computational simulation technology. Due to its complex structure and large time-space scale, molecular modeling and simulation of DNA hydrogels are scarce. In this paper, a coarse grained model of DNA hydrogel was established and a modularized pure DNA hydrogel was studied by molecular dynamics simulation. The simulation results show that the mesoscopic structure of the gel is porous spongy, and its crosslinking degree is positively related to the concentration of hydrogel, and the range of transition temperature is obtained. The simulation results agree qualitatively or semi-quantitatively with those of related experiments, indicating that the model may be used to study the structure-function relationship of similar systems such as modular DNA hydrogels.
【作者單位】： 中國科學(xué)院大學(xué)物理科學(xué)學(xué)院;中國科學(xué)院物理研究所;
【基金】：國家自然科學(xué)基金(批準號:21534007,11675180)資助的課題~~
【分類號】：O648.17

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