Pregled bibliografske jedinice broj: 236065
QM/MM Study of the Burkholderia cepacia Lipase Catalysed Secondary Alcohol Esterification
QM/MM Study of the Burkholderia cepacia Lipase Catalysed Secondary Alcohol Esterification // Through Science to Stability. Proceedings of the 1^st South Eastern European Workshop on Practical Approaches to Computational Biology / Tomić Sanja (ur.).
Zagreb: Institut Ruđer Bošković, 2005. str. 43-43 (poster, domaća recenzija, sažetak, znanstveni)
CROSBI ID: 236065 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
QM/MM Study of the Burkholderia cepacia Lipase Catalysed Secondary Alcohol Esterification
Autori
Ceilinger, I. ; Tomić, Sanja ; Hodošček, M. ; Janežič, D.
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Through Science to Stability. Proceedings of the 1^st South Eastern European Workshop on Practical Approaches to Computational Biology
/ Tomić Sanja - Zagreb : Institut Ruđer Bošković, 2005, 43-43
Skup
1^st South Eastern European Workshop on Practical Approaches to Computational Biology
Mjesto i datum
Opatija, Hrvatska, 01.09.2005. - 04.09.2005
Vrsta sudjelovanja
Poster
Vrsta recenzije
Domaća recenzija
Ključne riječi
kvantno-mehanički/molekulsko mehaniči račun; lipaze
(QM/MM; lipase)
Sažetak
Burkholderia cepacia lipase (BCL) is a versatile biocatalyst utilised in the pharmaceutical and agrochemical industry for the syntheses of stereo-clean products. In order to understand enantioselective transesterification of secondary aclohols catalysed by BCL we have performed the hybrid QM/MM study using the program Charmm. Reaction pathways for the slow and the fast reacting enantiomer were determined. For the each enantiomer two different binding modes were considered.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
