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 2024, 20:41:38
Project description and instructions
Initial configurations, run files for GROMACS and two complete examples of metadynamics are included.
Submission history
[v1] 14 Sep 2023: original submission
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