Chemical stability and reactivity of organic pollutants is dependent to their formation enthalpies. The main objective of this study is to provide simple straightforward strategy for prediction of the formation enthal...Chemical stability and reactivity of organic pollutants is dependent to their formation enthalpies. The main objective of this study is to provide simple straightforward strategy for prediction of the formation enthalpies of wide range organic pollutants only from their structural functional groups. Using such an extended dataset cornprising 1694 organic chemicals from 77 diverse material classes benefits the generalizability and reliability of the study. The new suggested collection of 12 functional groups and a simple linear regression lead to promising statis- tics of R2= 0.958, Q2 =0.956, and AEE= 57 kJ.mo1-1 for the whole dataset. Moreover, unknown experimental formation enthalpies for 27 organic pollutants are estimated by the presented approach. The resultant model needs no technical software/calculations, and thus can be easily applied by a non-specialist user.展开更多
The palindrome is one class of symmetrical duplications with reverse complementary characters, which is widely distributed in many organisms. Graphical representation of DNA sequence provides a simple way of viewing a...The palindrome is one class of symmetrical duplications with reverse complementary characters, which is widely distributed in many organisms. Graphical representation of DNA sequence provides a simple way of viewing and comparing various genomic structures. Through 3-D DNA walk analysis, the similarity and differences in nucleotide composition, as well as the evolutionary relationship between human and chimpanzee MAGE]CSAG-palindromes, can be clearly revealed. Further wavelet analysis indicated that duplicated segments have irregular patterns compared to their surrounding sequences. However, sequence similarity analysis suggests that there is possible common ancestor between human and chimpanzee MAGE]CSAG-palindromes. Based on the specific distribution and orien- tation of the repeated sequences, a simple possible evolutionary model of the palindromes is suggested, which may help us to better understand the evolutionary course of the genes and the symmetrical sequences.展开更多
基金Supported by the "Tehran Naftoon Arya Eng. Co." research committee of Iran
文摘Chemical stability and reactivity of organic pollutants is dependent to their formation enthalpies. The main objective of this study is to provide simple straightforward strategy for prediction of the formation enthalpies of wide range organic pollutants only from their structural functional groups. Using such an extended dataset cornprising 1694 organic chemicals from 77 diverse material classes benefits the generalizability and reliability of the study. The new suggested collection of 12 functional groups and a simple linear regression lead to promising statis- tics of R2= 0.958, Q2 =0.956, and AEE= 57 kJ.mo1-1 for the whole dataset. Moreover, unknown experimental formation enthalpies for 27 organic pollutants are estimated by the presented approach. The resultant model needs no technical software/calculations, and thus can be easily applied by a non-specialist user.
基金supported by the Fundamental Research Funds for the Central Universities(Program No.zyz2012063)
文摘The palindrome is one class of symmetrical duplications with reverse complementary characters, which is widely distributed in many organisms. Graphical representation of DNA sequence provides a simple way of viewing and comparing various genomic structures. Through 3-D DNA walk analysis, the similarity and differences in nucleotide composition, as well as the evolutionary relationship between human and chimpanzee MAGE]CSAG-palindromes, can be clearly revealed. Further wavelet analysis indicated that duplicated segments have irregular patterns compared to their surrounding sequences. However, sequence similarity analysis suggests that there is possible common ancestor between human and chimpanzee MAGE]CSAG-palindromes. Based on the specific distribution and orien- tation of the repeated sequences, a simple possible evolutionary model of the palindromes is suggested, which may help us to better understand the evolutionary course of the genes and the symmetrical sequences.
