In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB

Autor: Martin R. Hediger, Luca De Vico, Julie B. Rannes, Christian Jäckel, Werner Besenmatter, Allan Svendsen, Jan H. Jensen

Publikováno v: PeerJ, Vol 1, p e145 (2013)

Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., 2012) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Using an appro

Externí odkaz: https://doaj.org/article/9f0523c139a74fd5abf9b0e3f91f71b2

A computational methodology to screen activities of enzyme variants.

Autor: Martin R Hediger, Luca De Vico, Allan Svendsen, Werner Besenmatter, Jan H Jensen

Publikováno v: PLoS ONE, Vol 7, Iss 12, p e49849 (2012)

We present a fast computational method to efficiently screen enzyme activity. In the presented method, the effect of mutations on the barrier height of an enzyme-catalysed reaction can be computed within 24 hours on roughly 10 processors. The methodo

Externí odkaz: https://doaj.org/article/40704339941b41f99d0c1933e5fc335c

Computational Enzyme Engineering: Activity Screening Using Quantum Chemistry

Autor: Martin R. Hediger

In this chapter, the application of quantum chemical methodsfor screening of enzyme activity is discussed. Using a linearinterpolation approach, where the enzyme structure is divided intodiscrete structural frames along the reaction coordinate of the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2eb6dccd3113a25a14ec34974b34aa71
https://doi.org/10.1201/b19951-29

In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB

Autor: Christian Jäckel, Martin R. Hediger, Werner Besenmatter, Allan Svendsen, Jan H. Jensen, Julie Bille Rannes, Luca De Vico

Publikováno v: PeerJ, Vol 1, p e145 (2013)
Hediger, M R, De Vico, L, Rannes, J B, Jäckel, C, Besenmatter, W, Svendsen, A & Jensen, J H 2013, ' In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB ', PeerJ, vol. 1, e145 . https://doi.org/10.7717/peerj.145
PeerJ

Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., arXiv:1203.2950) is benchmarked against experimentally measured amidase activity for 22 mutants of Candida antarctica lipase B (CalB). Usi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae34202f5aaf4877ceab3f71465c84e2
https://peerj.com/articles/145.pdf

BioFET-SIM Web Interface: Implementation and Two Applications

Autor: Martin R. Hediger, Jan H. Jensen, Luca De Vico

Publikováno v: Hediger, M R, Jensen, J H & De Vico, L 2012, ' BioFET-SIM web interface : implementation and two applications ', P L o S One, vol. 7, no. 10 . https://doi.org/10.1371/journal.pone.0045379
PLoS ONE
PLoS ONE, Vol 7, Iss 10, p e45379 (2012)

We present a web interface which allows us to conveniently set up calculations based on the BioFET-SIM model. With the interface, the signal of a BioFET sensor can be calculated depending on its parameters, as well as the signal dependence on pH. As

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e00fb88861da4082119299632eae26cd