原创力文档- 1、本文档共22页，可阅读全部内容。
- 2、原创力文档（book118）网站文档一经付费（服务费），不意味着购买了该文档的版权，仅供个人/单位学习、研究之用，不得用于商业用途，未经授权，严禁复制、发行、汇编、翻译或者网络传播等，侵权必究。
- 3、本站所有内容均由合作方或网友上传，本站不对文档的完整性、权威性及其观点立场正确性做任何保证或承诺！文档内容仅供研究参考，付费前请自行鉴别。如您付费，意味着您自己接受本站规则且自行承担风险，本站不退款、不进行额外附加服务；查看《如何避免下载的几个坑》。如果您已付费下载过本站文档，您可以点击 这里二次下载。
- 4、如文档侵犯商业秘密、侵犯著作权、侵犯人身权等，请点击“版权申诉”（推荐），也可以打举报电话：400-050-0827(电话支持时间：9:00-18:30)。
- 5、该文档为VIP文档，如果想要下载，成为VIP会员后，下载免费。
- 6、成为VIP后，下载本文档将扣除1次下载权益。下载后，不支持退款、换文档。如有疑问请联系我们。
- 7、成为VIP后，您将拥有八大权益，权益包括：VIP文档下载权益、阅读免打扰、文档格式转换、高级专利检索、专属身份标志、高级客服、多端互通、版权登记。
- 8、VIP文档为合作方或网友上传，每下载1次， 网站将根据用户上传文档的质量评分、类型等，对文档贡献者给予高额补贴、流量扶持。如果你也想贡献VIP文档。上传文档
查看更多
a systematic computational study on flavonoids系统的计算研究类黄酮
Int. J. Mol. Sci. 2010, 11, 2017-2038; doi:10.3390/ijm
OPEN ACCESS
International Journal of
Molecular Sciences
ISSN 1422-0067
/journal/ijms
Article
A Systematic Computational Study on Flavonoids
Santiago Aparicio
Department of Chemistry, University of Burgos, 09001 Burgos, Spain; E-Mail: sapar@ubu.es;
Tel.: +34-947-258-062; Fax: +34-947-258-831
Received: 1 March 2010; in revised form: 27 April 2010 / Accepted: 27 April 2010 /
Published: 3 May 2010
Abstract: 17 selected flavones derivatives, flavonoids, were analyzed through a systematic
B3LYP⁄ 6-311++G** computational study with the aim of understanding the molecular
factors that determine their structural and energetic properties in gas phase. Flavonoids were
selected in a systematic way to infer the effect of the number and relative positions of
hydroxyl groups on molecular properties. Different conformers for each flavonoid were
analyzed and the strength and topology of the intramolecular hydrogen bonds studied
through the computation of the corresponding torsional profiles. Atoms in a Molecule, and
Natural Bond Orbital methodology was applied to the analysis of charge distribution along
the studied molecules, and the intramolecular hydrogen bonds. Molecular shapes were
studied through full geometry optimization, and the position of the catechol ring
您可能关注的文档
- a rapid subtractive immunization method to prepare discriminatory monoclonal antibodies for food e. coli o157h7 contamination快速减去免疫方法准备歧视性的单克隆抗体对大肠杆菌o157h7污染食物.pdf
- a real-time pcr antibiogram for drug-resistant sepsis实时pcr为耐药败血症抗菌谱.pdf
- a recoding method to improve the humoral immune response to an hiv dna vaccine重新编码方法来提高艾滋病毒dna疫苗的体液免疫反应.pdf
- a real time metridia luciferase based non-invasive reporter assay of mammalian cell viability and cytotoxicity via the β-actin promoter and enhancer基于实时metridia荧光素酶的非侵入性的记者分析通过β-actin哺乳动物细胞生存能力和细胞毒性的启动子和增强子.pdf
- a reconsideration of the link between the energetics of water and of atp hydrolysis energy in the power strokes of molecular motors in protein structures之间的联系的复议atp水解能量的能量水,电力中风蛋白质结构的分子马达.pdf
- a recombinant influenza a virus expressing domain iii of west nile virus induces protective immune responses against influenza and west nile virus甲型流感病毒重组表达域iii的西尼罗河病毒诱发保护性免疫反应对流感和西尼罗河病毒.pdf
- a receptor-based switch that regulates anthrax toxin pore formation炭疽毒素receptor-based开关调节孔隙的形成.pdf
- a reappraisal of azhdarchid pterosaur functional morphology and paleoecology的重新评价azhdarchid翼龙功能形态学和古生态学.pdf
- a regulatory potential of the xist gene promoter in vole m. rossiaemeridionalis监管的潜力在田鼠m . rossiaemeridionalis xist基因启动子.pdf
- a reduced number of mtsnps saturates mitochondrial dna haplotype diversity of worldwide population groups减少数量的mtsnps浸透线粒体dna单体型全球人群的多样性.pdf
文档评论（0）