Project ID: plumID:21.010
Name: Step by Step Strecker Amino Acid Synthesis from Ab Initio Prebiotic Chemistry
Keywords: Strecker reaction, free energy landscape, ab initio molecular dynamics, glycine, prebiotic synthesis
PLUMED version: 1.3
Contributor: Théo Magrino
Submitted on: 08 Mar 2021
Publication: T. Magrino, F. Pietrucci, A. M. Saitta, Step by Step Strecker Amino Acid Synthesis from Ab Initio Prebiotic Chemistry. The Journal of Physical Chemistry Letters. 12, 2630–2637 (2021)
PLUMED input files
Last tested: 28 Feb 2024, 06:55:55
Project description and instructions
Supplementary files for this article. The files available here are necessary for reproducing work. Files MTD_X-Y_plumed.dat and MTD_X-Y_frames.dat contain respectively input files for PLUMED 1.3 and corresponding reference structures for path-based CVs definition. Files MTD_X-Y_plumed.dat and MTD_X-Y_frames.dat correspond to metadynamics that allows exploration between metastable states X and Y. Folders umbrella_sampling_X-Y contain each a serie of folders that correspond to umbrella sampling windows. Each folder contains plumed.dat and frames.dat input for plumed1.3. Umbrella sampling between metastable states X and Y is made of the comprehensive set of simulations contains in the umbrella_sampling_X-Y.
[v1] 08 Mar 2021: original submission
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