Project ID: plumID:19.079
Name: Impact of Glutamate Carboxylation in the Adsorption of the alpha-1 Domain of Osteocalcin to Hydroxyapatite and Titania
Archive: https://archive.materialscloud.org/record/file?file_id=b1f90666-647a-4695-9299-7219b04f2dd3&record_id=436&filename=nest.zip
Category: bio
Keywords: metadynamics, peptide adsorption, parallel tempering, well-tempered ensemble
PLUMED version: 2.4.2
Contributor: Sarah Alamdari
Submitted on: 07 Nov 2019
Last revised: 16 Dec 2019
Publication: S. Alamdari, J. Pfaendtner, Impact of glutamate carboxylation in the adsorption of the α-1 domain of osteocalcin to hydroxyapatite and titania, Molecular Systems Design & Engineering 5, 620–631 (2020)

PLUMED input files

File Compatible with
ha_doc/plumed.dat tested on v2.6 tested on master
ha_gla/plumed.dat tested on v2.6 tested on master
ha_glu/plumed.dat tested on v2.6 tested on master
ha_oc/plumed.dat tested on v2.6 tested on master
tio2_doc/plumed.dat tested on v2.6 tested on master
tio2_gla/plumed.dat tested on v2.6 tested on master
tio2_glu/plumed.dat tested on v2.6 tested on master
tio2_oc/plumed.dat tested on v2.6 tested on master

Last tested: 23 Sep 2020, 15:28:08

Project description and instructions
Provided are the HILLS files for PT-MTD-WTE, as described in the corresponding paper, used to calculate free energy, example .tpr files used for each simulation, and a single .gro file. Simulations were all done in GROMACS.2018.3.

Submission history
[v1] 07 Nov 2019: original submission
[v2] 16 Dec 2019: updated DOI

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plumeDnest:19.079