Matches in SemOpenAlex for { <https://semopenalex.org/work/W2338860998> ?p ?o ?g. }
- W2338860998 endingPage "1061" @default.
- W2338860998 startingPage "1041" @default.
- W2338860998 abstract "The re-emergence of chemical weapons as a global threat in hands of terrorist groups, together with an increasing number of pesticides intoxications and environmental contaminations worldwide, has called the attention of the scientific community for the need of improvement in the technologies for detoxification of organophosphorus (OP) compounds. A compelling strategy is the use of bioremediation by enzymes that are able to hydrolyze these molecules to harmless chemical species. Several enzymes have been studied and engineered for this purpose. However, their mechanisms of action are not well understood. Theoretical investigations may help elucidate important aspects of these mechanisms and help in the development of more efficient bio-remediators. In this review, we point out the major contributions of computational methodologies applied to enzyme based detoxification of OPs. Furthermore, we highlight the use of PTE, PON, DFP, and BuChE as enzymes used in OP detoxification process and how computational tools such as molecular docking, molecular dynamics simulations and combined quantum mechanical/molecular mechanics have and will continue to contribute to this very important area of research. Keywords: Computational methods, bioremediation, organophosphates detoxification, warfare agents, pesticides, molecular docking, molecular dynamics simulations, quantum mechanics, QM/MM." @default.
- W2338860998 created "2016-06-24" @default.
- W2338860998 creator A5002042166 @default.
- W2338860998 creator A5004074361 @default.
- W2338860998 creator A5038376296 @default.
- W2338860998 creator A5046413341 @default.
- W2338860998 creator A5065898985 @default.
- W2338860998 creator A5066903927 @default.
- W2338860998 creator A5076775419 @default.
- W2338860998 date "2016-04-07" @default.
- W2338860998 modified "2023-10-16" @default.
- W2338860998 title "Computational Enzymology and Organophosphorus Degrading Enzymes: Promising Approaches Toward Remediation Technologies of Warfare Agents and Pesticides" @default.
- W2338860998 cites W1497516322 @default.
- W2338860998 cites W151847320 @default.
- W2338860998 cites W1521920128 @default.
- W2338860998 cites W1621307934 @default.
- W2338860998 cites W1707439038 @default.
- W2338860998 cites W196224741 @default.
- W2338860998 cites W1964575015 @default.
- W2338860998 cites W1964691450 @default.
- W2338860998 cites W1964958542 @default.
- W2338860998 cites W1966830656 @default.
- W2338860998 cites W1967184567 @default.
- W2338860998 cites W1967610149 @default.
- W2338860998 cites W1969456011 @default.
- W2338860998 cites W1970658820 @default.
- W2338860998 cites W1973021665 @default.
- W2338860998 cites W1975559843 @default.
- W2338860998 cites W1975799192 @default.
- W2338860998 cites W1977215955 @default.
- W2338860998 cites W1977242015 @default.
- W2338860998 cites W1980635417 @default.
- W2338860998 cites W1983931091 @default.
- W2338860998 cites W1986240377 @default.
- W2338860998 cites W1988860076 @default.
- W2338860998 cites W1993140636 @default.
- W2338860998 cites W1994430543 @default.
- W2338860998 cites W1996059038 @default.
- W2338860998 cites W2000810737 @default.
- W2338860998 cites W2001296496 @default.
- W2338860998 cites W2007925529 @default.
- W2338860998 cites W2009183057 @default.
- W2338860998 cites W2010370201 @default.
- W2338860998 cites W2010462663 @default.
- W2338860998 cites W2011091423 @default.
- W2338860998 cites W2015769112 @default.
- W2338860998 cites W2016651377 @default.
- W2338860998 cites W2019015056 @default.
- W2338860998 cites W2019555480 @default.
- W2338860998 cites W2021784246 @default.
- W2338860998 cites W2023602117 @default.
- W2338860998 cites W2024640312 @default.
- W2338860998 cites W2026212828 @default.
- W2338860998 cites W2026675225 @default.
- W2338860998 cites W2026796824 @default.
- W2338860998 cites W2029706628 @default.
- W2338860998 cites W2030925785 @default.
- W2338860998 cites W2033906450 @default.
- W2338860998 cites W2036583769 @default.
- W2338860998 cites W2038401611 @default.
- W2338860998 cites W2040103562 @default.
- W2338860998 cites W2040752601 @default.
- W2338860998 cites W2042237171 @default.
- W2338860998 cites W2043855224 @default.
- W2338860998 cites W2045245987 @default.
- W2338860998 cites W2046733793 @default.
- W2338860998 cites W2050456292 @default.
- W2338860998 cites W2052014829 @default.
- W2338860998 cites W2052591674 @default.
- W2338860998 cites W2053150570 @default.
- W2338860998 cites W2053706244 @default.
- W2338860998 cites W2054457861 @default.
- W2338860998 cites W2054889291 @default.
- W2338860998 cites W2056586422 @default.
- W2338860998 cites W2057514346 @default.
- W2338860998 cites W2061053428 @default.
- W2338860998 cites W2061116897 @default.
- W2338860998 cites W2061455317 @default.
- W2338860998 cites W2063511450 @default.
- W2338860998 cites W2064372815 @default.
- W2338860998 cites W2066480812 @default.
- W2338860998 cites W2066549379 @default.
- W2338860998 cites W2067807344 @default.
- W2338860998 cites W2071822446 @default.
- W2338860998 cites W2072927628 @default.
- W2338860998 cites W2074550730 @default.
- W2338860998 cites W2077019412 @default.
- W2338860998 cites W2079199763 @default.
- W2338860998 cites W2081249238 @default.
- W2338860998 cites W2082102893 @default.
- W2338860998 cites W2083676218 @default.
- W2338860998 cites W2083881141 @default.
- W2338860998 cites W2086839412 @default.
- W2338860998 cites W2087280084 @default.
- W2338860998 cites W2087325005 @default.
- W2338860998 cites W2091861234 @default.
- W2338860998 cites W2093221728 @default.
- W2338860998 cites W2094941054 @default.