Project ID: plumID:19.077
Name: Molecular Recognition and Specificity of Biomolecules to Titanium Dioxide from MD Simulations
Archive: https://github.com/UWPRG/PRGNESTS/raw/main/19.077/TBP_nobias.zip
Category: materials
Keywords: metadynamics, peptide-surface binding
PLUMED version: 2.4
Contributor: Jim Pfaendtner
Submitted on: 24 Oct 2019
Last revised: 23 May 2020
Publication: J. Sampath, A. Kullman, R. Gebhart, G. Drobny, J. Pfaendtner, Molecular recognition and specificity of biomolecules to titanium dioxide from molecular dynamics simulations. npj Computational Materials. 6 (2020)

PLUMED input files

File Compatible with
12mer_NH.dat tested on v2.9 tested on master
12mer_NeNH.dat tested on v2.9 tested on master
6mer_NH.dat tested on v2.9 tested on master
6mer_NeNH.dat tested on v2.9 tested on master
ARG_NH.dat tested on v2.9 tested on master
ARG_NNH.dat tested on v2.9 tested on master
ARG_NeH.dat tested on v2.9 tested on master
ARG_NeNH.dat tested on v2.9 tested on master
ASP_NH.dat tested on v2.9 tested on master
ASP_NNH.dat tested on v2.9 tested on master
ASP_NeH.dat tested on v2.9 tested on master
ASP_NeNH.dat tested on v2.9 tested on master
LYS_NH.dat tested on v2.9 tested on master
LYS_NNH.dat tested on v2.9 tested on master
LYS_NeH.dat tested on v2.9 tested on master
LYS_NeNH.dat tested on v2.9 tested on master

Last tested: 24 Mar 2023, 17:28:43

Project description and instructions
The input files can be used to generate free energy profiles in the manuscript, using “sum_hills –hills *.HILLS –idw d1.z –kt 2.5 –mintozero”. GROMACS 5.1.2 package was used for MD simulations.

Submission history
[v1] 24 Oct 2019: original submission
[v2] 23 May 2020: updated doi

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:19.077