Project ID: plumID:22.009
Name: Glycosylation in calixarenes capsule
Archive: https://github.com/piccig/Glycosylation-in-calixarenes-capsule/raw/main/NEST_repo.zip
Category: chemistry
Keywords: Metadynamics, glycosylation, supramolecular catalysis
PLUMED version: 2.5
Contributor: GiovanniMaria Piccini
Submitted on: 04 Mar 2022
Publication: T.-R. Li, F. Huck, G. Piccini, K. Tiefenbacher, Mimicry of the proton wire mechanism of enzymes inside a supramolecular capsule enables β-selective O-glycosylations. Nature Chemistry. 14, 985–994 (2022)

PLUMED input files

File Compatible with
plumed.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:19:45

Project description and instructions
CP2K input file, coordinates, and parametrization for a QM/MM calculation of a SN2 glycosylation reaction using metadynamics (parameters and settings in plumed.dat).

Submission history
[v1] 04 Mar 2022: original submission

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plumeDnest:22.009