{"title":"关于密度泛函理论在描述生物无机系统和过程中的性能的一些例子","authors":"T. Marino, N. Russo, E. Sicilia, M. Toscano","doi":"10.1109/BIBE.2015.7367675","DOIUrl":null,"url":null,"abstract":"Density functional computations on a series of complex systems and processes are presented and discussed. In particular the following subject have been investigated: i) catalytic mechanism of carbonic anhydrase; ii) structural properties of silver mediated DNA dimers; iii) structural and spectroscopic features of Zn-phthalocyanine derivatives; iv) carnosine-carboplatin, carnosine-oxaliplatin complexes fragmentation pathways. Reported data indicate that good results can be obtained selecting the appropriate computational strategies, exchange-correlation functionals and basis sets.","PeriodicalId":422807,"journal":{"name":"2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)","volume":"36 4","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2015-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Some examples on the performance of density functional theory in the description of bioinorganic systems and processes\",\"authors\":\"T. Marino, N. Russo, E. Sicilia, M. Toscano\",\"doi\":\"10.1109/BIBE.2015.7367675\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Density functional computations on a series of complex systems and processes are presented and discussed. In particular the following subject have been investigated: i) catalytic mechanism of carbonic anhydrase; ii) structural properties of silver mediated DNA dimers; iii) structural and spectroscopic features of Zn-phthalocyanine derivatives; iv) carnosine-carboplatin, carnosine-oxaliplatin complexes fragmentation pathways. Reported data indicate that good results can be obtained selecting the appropriate computational strategies, exchange-correlation functionals and basis sets.\",\"PeriodicalId\":422807,\"journal\":{\"name\":\"2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)\",\"volume\":\"36 4\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2015-11-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/BIBE.2015.7367675\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/BIBE.2015.7367675","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Some examples on the performance of density functional theory in the description of bioinorganic systems and processes
Density functional computations on a series of complex systems and processes are presented and discussed. In particular the following subject have been investigated: i) catalytic mechanism of carbonic anhydrase; ii) structural properties of silver mediated DNA dimers; iii) structural and spectroscopic features of Zn-phthalocyanine derivatives; iv) carnosine-carboplatin, carnosine-oxaliplatin complexes fragmentation pathways. Reported data indicate that good results can be obtained selecting the appropriate computational strategies, exchange-correlation functionals and basis sets.