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(Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
The catalytic mechanism of the cyclic amidohydrolase isatin hydrolase depends on a catalytically active manganese in the substrate-binding pocket. The Mn2+ ion is bound by a motif also present in other metal dependent ...
(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We describe the mechanism of self-aggregation of α-tocopherol transfer protein into a spherical nanocage employing Monte Carlo simulations. The protein is modeled by a patchy coarse-grained representation, where the ...
(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We propose the first model of a polypeptide chain based on a hybrid-particle field approach. The intramolecular potential is built on a two-bead coarse grain mapping for each amino acid. We employ a combined potential for ...
(Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to ...
(Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
The capability of coarse-grained models based on the MARTINI mapping to reproduce the gel-liquid phase transition in saturated and unsaturated model lipids was investigated. We found that the model is able to reproduce a ...
(Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
A computational study on the molecular mechanism of formic acid dehydrogenation in the presence of Cu-amine complex has been carried out in order to shed light on the role of the amine in determining the catalyst activity. ...