Learning about Intermolecular Interactions from the Cambridge Structural Database

被引：14

作者：

Battle, Gary M. ^{[1
]}

Allen, Frank H. ^{[1
]}

机构：

[1] CCDC, Cambridge CB2 1EZ, England

来源：

JOURNAL OF CHEMICAL EDUCATION | 2012年 / 89卷 / 01期

关键词：

First Year Undergraduate/General; Upper Division Undergraduate; Biochemistry; Chemoinformatics; Organic Chemistry; Inquiry-Based/Discovery Learning; Internet/Web-Based Learning; Hydrogen Bonding; Noncovalent Interactions; X-ray Crystallography; CARBONYL-CARBONYL INTERACTIONS; MOLECULAR RECOGNITION; CHEMISTRY; INFORMATION; SUBSET; OXYGEN;

D O I：

10.1021/ed200139t

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A clear understanding and appreciation of noncovalent interactions, especially hydrogen bonding, are vitally important to students of chemistry and the life sciences, including biochemistry, molecular biology, pharmacology, and medicine. The opportunities afforded by the IsoStar knowledge base of intermolecular interactions to enhance the educational experience of students are summarized. Derived from experimentally determined crystal structures in the Cambridge Structural Database and Protein Data Bank, IsoStar contains geometrical and spatial information on nearly 30,000 different types of interactions in small molecules and proteins.

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收藏

页码：38 / 44

页数：7

相关论文

共 30 条

[1] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[2] Carbonyl-carbonyl interactions can be competitive with hydrogen bonds [J].

Allen, FH ;

Baalham, CA ;

Lommerse, JPM ;

Raithby, PR .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1998, 54 :320-329

[3] Energy matters [J].

Allen, Frank H. ;

Galek, Peter T. A. ;

Wood, Peter A. .

CRYSTALLOGRAPHY REVIEWS, 2010, 16 (03) :169-195

[4] Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 3. The Cambridge Structural Database System: Information Content and Access Software in Educational Applications [J].

Battle, Gary M. ;

Allen, Frank H. ;

Ferrence, Gregory M. .

JOURNAL OF CHEMICAL EDUCATION, 2011, 88 (07) :886-890

[5] Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 4. Examples of Discovery-Based Learning Using the Complete Cambridge Structural Database [J].

Battle, Gary M. ;

Allen, Frank H. ;

Ferrence, Gregory M. .

JOURNAL OF CHEMICAL EDUCATION, 2011, 88 (07) :891-897

[6] Applications of the Cambridge Structural Database in chemical education [J].

Battle, Gary M. ;

Ferrence, Gregory M. ;

Allen, Frank H. .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2010, 43 :1208-1223

[7] Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 2. Teaching Units That Utilize an Interactive Web-Accessible Subset of the Cambridge Structural Database [J].

Battle, Gary M. ;

Allen, Frank H. ;

Ferrence, Gregory M. .

JOURNAL OF CHEMICAL EDUCATION, 2010, 87 (08) :813-818

[8] Teaching Three-Dimensional Structural Chemistry Using Crystal Structure Databases. 1. An Interactive Web-Accessible Teaching Subset of the Cambridge Structural Database [J].

Battle, Gary M. ;

Allen, Frank H. ;

Ferrence, Gregory M. .

JOURNAL OF CHEMICAL EDUCATION, 2010, 87 (08) :809-812

[9]

BENT HA, 1968, CHEM REV, V68, P588

[10] The Protein Data Bank [J].

Berman, HM ;

Westbrook, J ;

Feng, Z ;

Gilliland, G ;

Bhat, TN ;

Weissig, H ;

Shindyalov, IN ;

Bourne, PE .

NUCLEIC ACIDS RESEARCH, 2000, 28 (01) :235-242