Related publications (5)

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...
EPFL2023

Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts

Paul Joseph Dyson, Mounir Driss Mensi, Felix Daniel Bobbink, Antoine Philippe Van Muyden, Wei-Tse Lee, Jed Russell Carullo

Carbon-carbon bond cleavage mechanisms play a key role in the selective deconstruction of alkanes and polyolefins. Here, we show that the product distribution, which encompasses carbon range and formation of unsaturated and isomerization products, serves a ...
2022

Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol

Wei Huang, Bruno Araujo Cautiero Horta

Considering N-methylacetamide (NMA) as a model compound, new interaction parameters are developed for the amide function in the GROMOS force field that are compatible with the recently derived 53A6OXY parameter set for oxygen-containing chemical functions. ...
Wiley-Blackwell2012

Tailoring hydrogel degradation and drug release via neighboring amino acid-controlled ester hydrolysis

Matthias Lütolf, Jeffrey Alan Hubbell, Yun Suk Jo, Jay Gantz

We present a versatile scheme to rationally modulate the hydrolysis rate of ester bonds in hydrophilic polymer networks via adjacent charged amino acids. As soluble model systems, two cysteine-bearing oligopeptides containing either positively charged argi ...
2009

Unconventional Catalytic Mechanism for histone deacetylase suggested by a DFT-QM/MM study

Histone deacetylases (HDACs) constitute an important family of zinc-dependent enzymes responsible for catalyzing the cleavage of acetyl groups from acetyl-lysine residues in histone N-terminal tails. HDACs can potentially play a key role treating various c ...
2006

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