ISBN:978-7-04-018296-5
出版时间:2009-03-31
语种:英文
开本:16
页数:490
Computer Chemistry and Molecular Design
作 者:范波涛 张瑞生 姚建华
定价:  68.00元 购买
  • 内容简介

    《Computer Chemistry and Molecular Design》内容为:This book covers two parts: Computer Chemistry and Molecular Design. It presented several approaches employed in molecular design step by step. Molecular graph and presentation as the start point, it introduced several methods of Computer Chemistry concerned with molecular design: property recognition of chemical structure, artificial neural network and data analysis.

    Computer-aided molecular design has the relationship with drug discovery, pesticide design, food chemistry, environment chemistry and so on. This book can be a reference for the people who is engaged or interested in computer-aided molecular design.

关键词 化学、化工与制药类
目录
内封   
PDF (32 KB) (
版权   
PDF (499 KB) (
目录   
PDF (114 KB) (
Front Matter   
PDF (94 KB) (
1 Numeric Analysis   
摘要   PDF (311 KB) ( ) P. 18-53
2 Minimization   
摘要   PDF (422 KB) ( ) P. 54-72
3 Ab Initio   
摘要   PDF (2 MB) ( ) P. 73-96
4 Density Functional Theory and Applications   
摘要   PDF (805 KB) ( ) P. 97-118
5 Semi-Empirical Models   
摘要   PDF (4 MB) ( ) P. 119-135
6 Molecular Mechanics   
摘要   PDF (3 MB) ( ) P. 136-167
7 Molecular Dynamics   
摘要   PDF (3 MB) ( ) P. 168-193
8 Monte Carlo and Conformational Analysis   
摘要   PDF (841 KB) ( ) P. 194-214
9 Molecular Graph and Presentation   
摘要   PDF (1 MB) ( ) P. 215-236
10 Ring Perception   
摘要   PDF (395 KB) ( ) P. 237-255
11 Constitutional Equivalence   
摘要   PDF (389 KB) ( ) P. 256-272
12 Molecular Relative Symmetry   
摘要   PDF (284 KB) ( ) P. 273-286
13 Isomorphism and 3D CSS Searches   
摘要   PDF (316 KB) ( ) P. 287-296
14 Chemical Information Management and Exploration   
摘要   PDF (2 MB) ( ) P. 297-330
15 Molecular Similarity and Diversity   
摘要   PDF (5 MB) ( ) P. 331-370
16 Arti¯cial Neural Networks: Biological Fundamental and Modeling   
摘要   PDF (272 KB) ( ) P. 371-380
17 Layered Network   
摘要   PDF (1 MB) ( ) P. 381-429
18 Hop¯eld Network   
摘要   PDF (276 KB) ( ) P. 430-441
19 Kohonen Network   
摘要   PDF (557 KB) ( ) P. 442-457
20 Genetic Algorithms and Their Applications in Chemistry   
摘要   PDF (289 KB) ( ) P. 458-476
21 Support Vector Machine (SVM)   
摘要   PDF (25 MB) ( ) P. 477-507
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