25 citations · 56 across the 4 of their papers we have counts for
4 papers
A computational method for the systematic screening of reaction barriers in enzymes: Searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate
Martin R. Hediger, Casper Steinmann, Luca De Vico +1
We present a semi-empirical (PM6-based) computational method for systematically estimating the effect of all possible single mutants, within a certain radius of the active site, on…
In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB
Martin R. Hediger, Luca De Vico, Julie B. Rannes +4
Our previously presented method for high throughput computational screening of mutant activity (Hediger et al., arXiv:1203.2950) is benchmarked against experimentally measured amid…
BioFET-SIM Web Interface: Implementation and Two Applications
Martin R. Hediger, Jan H. Jensen, Luca De Vico
We present a web interface for the BioFET-SIM program. The web interface allows to conveniently setup calculations based on the BioFET-SIM multiple charges model. As an illustratio…
A Computational Methodology to Screen Activities of Enzyme Variants
Martin R. Hediger, Luca De Vico, Allan Svendsen +2
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…