Project ID: plumID:23.037
Name: Estimating binding free energy of solid binding peptides without extensive sampling
Archive: https://github.com/xinqi23/SBP2023/raw/main/SBP_plumed_nest.zip
Category: bio
Keywords: metadynamics, solid binding peptides
PLUMED version: 2.6
Contributor: Xin Qi
Submitted on: 14 Sep 2023
Publication: X. Qi, J. Pfaendtner, High-Throughput Computational Screening of Solid-Binding Peptides. Journal of Chemical Theory and Computation. 20, 2959–2968 (2024)
PLUMED input files
| File | Compatible with |
|---|---|
| SBP_plumed_nest/Plumed_files/GGTGG/plumed.dat |   |
| SBP_plumed_nest/Plumed_files/K8AK11A/plumed.dat | |
Last tested: 22 Apr 2025, 10:02:24
Project description and instructions
Initial configurations, run files for GROMACS and two complete examples of metadynamics are included.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 14 Sep 2023: original submission
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