53 citations · 294 across the 16 of their papers we have counts for
6 papers · 1 filter
Mapping Enzymatic Catalysis using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry
Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen
We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarizat…
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…
FragIt: A Tool to Prepare Input Files for Fragment Based Quantum Chemical Calculations
Casper Steinmann, Mikael W. Ibsen, Anne S. Hansen +1
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research.…
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…
The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
Casper Steinmann, Dmitri G. Fedorov, Jan H. Jensen
We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab in…