Molecular mechanics study of hydrogen bonded self-assembled adenine monolayers on graphite
Molecular mechanics study of hydrogen bonded self-assembled adenine monolayers on graphite
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DOI：
10.1016/s0039-6028(98)00576-7
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发表时间：
1998-11-20
期刊：
影响因子：
1.9
通讯作者：
Heckl, WM
中科院分区：
文献类型：
--
作者：
Edelwirth, M;Freund, J;Heckl, WM
应用分子力学计算方法对吸附在石墨表面的核酸碱基腺嘌呤的自组装单层结构进行了研究。能量最小化计算用于改进扫描隧道显微镜（STM）研究和低能电子衍射（LEED）提出的结构，并允许在最终构型和局部最小收敛的基础上对竞争模型进行区分。这使得腺嘌呤分子在p2gg对称的单位细胞内的相对位置得以推断。(C) 1998 Elsevier Science B.V.版权所有
Molecular mechanics calculations using the Dreiding II force field were applied to self-assembled monolayer configurations of the nucleic acid base adenine adsorbed on graphite surfaces. Energy minimization calculations were used to refine the structures proposed by scanning tunneling microscopy (STM) studies and low energy electron diffraction (LEED), and allowed discrimination between competing models on the basis of final configurations and local minima convergence. This allowed the relative position of the adenine molecules within the unit cell of p2gg symmetry to be inferred. (C) 1998 Elsevier Science B.V. All rights reserved.