比较化学：构筑量子化学通向分子药学的桥梁 出版时间：2013年版 内容简介 运用比较学思想可以产生许多新认识、新方法、新规律，可以形成许多边缘交叉新学科，比较学思想已在科学研究实践中逐渐显示出空前强大的生命力。比较可以生奇谋，比较可以出良策。《比较化学：构筑量子化学通向分子药学的桥梁》基本方法主要是运用比较学和比较化学思想中相关研究方法进行分子的构效关系研究，简要构筑从量子化学通向物理有机化学或分子药学的桥梁，主要介绍作者及其合作者近几年来运用比较化学思想方法在物理有机化学和药物分子设计领域所取得的部分新结果。《比较化学：构筑量子化学通向分子药学的桥梁》可供化学、物理学、计算机科学、生命科学、化工医药及自然科学或社会科学相关领域的科教工作者参考，也可以作为相关专业的研究生教材或大学师生的教学参考书。 目录 第1章比较学与比较化学概论 Chapter 1Comparative studies and comparative chemistry １?保北冉涎Ц拍? １?保?The concept of comparative study １?保脖冉涎г?理应用简例 １??2Applied simple example of comparative study １?保潮冉匣?学 １?保?The comparative chemistry 参考文献 Reference 第2章苯环取代基定位效应的量子化学高斯计算研究 Chapter 2Gaussian quantum chemical calculation on benzene ring substituents orientation effect ２?保绷孔踊?学高斯计算结果 2??1Results of Gaussian quantum chemical calculation ２?保步峁?与讨论 2??2Results and discussion 参考文献 References 第3章Diels??Alder反应活性的量子化学计算研究 Chapter 3The quantum chemical calculation on Diels?? Alder reactivity ３?保蹦芗断喙赝? 3??1Level correlation diagram ３?保擦孔踊?学计算结果与讨论 3??2Results and discussion of quantum chemical calculations 参考文献 References 第4章取代环己烷衍生物构型的量子化学高斯计算研究 Chapter 4Configuration and conformational analysis of substituted cyclohexane derivatives by Gaussian quantum chemical calculation ４??1量子化学高斯计算结果 4??1Results of Gaussian quantum chemical calculation ４?保蔡致塾胄〗? 4??2Discussion and conclusion 参考文献 References 第5章芬太尼类化合物的药效团模型 Chapter 5Pharmacophore model of fentanyl compounds ５?保?GALAHAD模块程序 5??1GALAHAD module program ５??2阿片μ受体激动剂的药效团模型 5??2Pharmacophore model of μ opioid receptor agonist ５?保乘阉魇?据库并寻找先导化合物 5??3Search the database and find lead compounds 参考文献 References 第6章芬太尼类化合物的三维定量构效关系研究 Chapter 6Three??dimensional quantitative structure??activity relationship studies of fentanyl compounds ６?保北冉戏肿映》治? 6??1Comparative molecular field analysis ６?保舶⑵?μ受体激动剂的３D??QSAR模型 6??23D??QSAR model of μ opioid receptor agonist ６?保?CoMFA模型以及测试集验证 6??3CoMFA models and test set validation ６?保?CoMFA结果分析与讨论 6??4Results and discussion of CoMFA analysis ６?保当冉戏肿酉嗨埔蜃臃治龇椒? 6??5Comparative molecular similarity indices analysis methods 参考文献 References 第7章阿片μ受体的三维结构模建及活性位点预测 Chapter 7The three??dimensional structure modeling and active sites forecasts of the μ opioid receptor ７?保卑⑵?μ受体及阿片受体功能 7??1μ Opioid receptor and opioid receptor function ７?保舶⑵?μ受体的三维结构模建 7??2The three??dimensional structure modeling of the μ opioid receptor ７?保郴?于Composer模建的步骤 7??3Composer??based modeling steps ７?保窗⑵?μ受体活性位点的确定和分析 7??4The identification and analysis of the μ opioid receptor active sites ７?保到崧? 7??5Conclusion 参考文献 References 第8章芬太尼类化合物与阿片μ受体相互作用的分子对接 与分子动力学模拟 Chapter 8Interaction simulations between fentanyl compounds and μ opioid receptor with molecular docking and molecular dynamics ８?保毙槟馍秆∮敕肿佣越痈攀? 8??1Overview on virtual screening and molecular docking ８?保舶⑵?μ受体与激动剂的分子对接 8??2Molecular docking between μ opioid receptor and agonist ８?保撤肿佣越咏峁?分析与讨论以及作用机制分析 8??3Results analysis and discussion of molecular docking and mechanism of action ８?保葱滦图ざ?剂的药物分子设计 8??4Drug design of novel agonist ８?保捣姨?尼类化合物与阿片μ受体相互作用的分子动力学 模拟 8??5Molecular dynamics simulations between fentanyl compounds and μ opioid receptor 参考文献 References 第9章基于分子对接的咪唑啉类α2A?采錾舷偎啬芘涮迦?维 定量构效关系 Chapter 93D??QSAR based molecular docking of α2A?? adrenergic imidazoline ligands ９?保奔扑惴椒? 9??1Calculation methods ９?保步峁?与讨论 9??2Results and discussion ９?保辰崧? 9??3Conclusion 参考文献 References 第10章抗惊厥化合物的药效团搜索及其3D??QSAR研究 Chapter 10Pharmacophore search and 3D??QSAR study of the anticonvulsant compounds １０?保辈牧嫌敕椒? 10??1Materials and methods １０?保?GALAHAD药效团模型搜索 10??2GALAHAD Pharmacophore model search １０?保郴?于药效团的CoMFA分析 10??3CoMFA analysis based pharmacophore １０?保唇峁?与讨论 10??4Results and discussion 参考文献 References 第11章GABA受体抑制剂药效团搜索与CoMFA研究 Chapter 11Pharmacophore search and CoMFA study of GABA receptor inhibitor １１?保币?言 11??1Introduction １１?保?GALAHAD模型建立及CoMFA 研究 11??2GALAHAD Model and CoMFA １１?保骋┬?团及CoMFA模型结果分析 11??3Results of pharmacophore and CoMFA model 参考文献 References 第12章富勒醇和蛋白模型构建 Chapter 12Fullerenol and protein modeling １２?保币?言 12??1Introduction １２?保哺焕障┖透焕沾嫉墓菇? 12??2Fullerene and fullerenol modeling １２?保掣焕障┖透焕沾技暗鞍字实慕峁? 12??3The structure of fullerenes and fullerenols and protein １２?保葱〗? 12??4Summary 参考文献 References 第13章Autodock计算研究富勒醇?驳鞍字实南嗷プ饔? Chapter 13Interactions between fullerenols??protein with autodock calculation １3?保币?言 13??1Introduction １３?保哺焕沾吉驳鞍字氏嗷プ饔眉扑惴椒? 13??2Calculated method of the interactions between fullerenols??protein １３?保掣焕沾吉驳鞍字氏嗷プ饔玫墓媛? 13??3The law of interaction between fullerenols??protein １３?保葱〗? 13??4Summary 参考文献 References 附录一构筑有机化学通向无机化学的桥梁 Appendix 1Build bridges between inorganic and organic chemistry 参考文献 References 附录二糖酶的分子设计及其三维构效关系与分子医学研究 Appendix 2Carbohydrase molecular design and its three??dimensional structure??activity relationships and molecular medicine research 参考文献 References 附录三社会科学与力学的比较学研究概论 Appendix ３Comparative study between social sciences and mechanics 参考文献 References 后记 Postscript
