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Computational protein design has emerged as a powerful tool capable of identifying sequences compatible with pre-defined protein structures. The sequence design protocols, implemented in the Rosetta suite, have become widely used in the protein engineering ...
Background: Bioremediation offers a promising pollution treatment method in the reduction and elimination of man-made compounds in the environment. Computational tools to predict novel biodegradation pathways for pollutants allow one to explore the capabil ...
Experience has shown that protein redesigns (using the backbone from a known protein structure) are far more likely to produce well-ordered, native-like structures than are true de novo designs. Therefore, to design a four-helix bundle made of identical sh ...
Multiscale integrative modeling stands at the intersection between experimental and computational techniques to predict the atomistic structures of important macromolecules. In the integrative modeling process, the experimental information is often integra ...
Hv1 is a transmembrane four-helix bundle that transports protons in a voltage-controlled manner. Its crucial role in many pathological conditions, including cancer and ischemic brain damage, makes Hv1 a promising drug target. Starting from the recently sol ...
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...
beta-Hexapeptides and a beta-dodecapeptide with sequences contg. two different types of beta-amino acids, aliph. proteinaceous side-chains in 2- or 3-position, were studied with CD and NMR measurements. With one exception, the secondary structures formed b ...
The natural beta-amino acid deriv. Boc-Asp-OBn (Boc = Me3CO2C; Bn = CH2Ph), as well as I (R = CH2CH2CO2Bn, CH2OBn; TCE = CH2CCl3) (prepd. from appropriately protected glutamic acid and serine, resp., by Arndt-Eistert homologation), were employed as buildin ...
For a comparison with the corresponding alpha- and beta-hexapeptides H-(Val-Ala-Leu)2-OH (A) and H-(beta-HVal-beta-HAla-beta-HLeu)2-OH (B), the corresponding gamma-hexapeptide (I), built from the homochirally similar (S)-4-aminobutanoate, (R)-4-amino-5-met ...
A protocol for the ab initio crystal structure determination of powdered solids at natural isotopic abundance by combining solid-state NMR spectroscopy, crystal structure prediction, and DFT chemical shift calculations was evaluated to determine the crysta ...