Project ID: plumID:22.019
Name: Exploring aspartic protease inhibitor binding to design selective antimalarials
Category: bio
Keywords: ligand binding, loop opening, path CV, funnel metadynamics, drug development
PLUMED version: 2.7
Contributor: Raitis Bobrovs
Submitted on: 13 Apr 2022
Publication: R. Bobrovs, E. E. Basens, L. Drunka, I. Kanepe, S. Matisone, K. K. Velins, V. Andrianov, G. Leitis, D. Zelencova-Gopejenko, D. Rasina, A. Jirgensons, K. Jaudzems, Exploring Aspartic Protease Inhibitor Binding to Design Selective Antimalarials. Journal of Chemical Information and Modeling. 62, 3263–3273 (2022)

PLUMED input files

File Compatible with
fun_path_plm/plumed.dat tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:48:52

Project description and instructions
Input structure and plumed files for sampling the inhibitor binding to Malaria aspartic protease under the flexible flap loop. Simulations were run using GROMACS2021 patched with PLUMED2.7.

Submission history
[v1] 13 Apr 2022: original submission

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