Impact of glutamate carboxylation in the adsorption of the alpha-1 domain of osteocalcin to hydroxyapatite and titania

DOI

This record contains files necessary to reproduce enhanced sampling well-tempered metadynamics (wtMTD) and parallel tempering metadynamics in the well-tempered ensemble (PT-MetaD-WTE) simulations in PLUMED using GROMACS 2018.3.

Identifier
DOI https://doi.org/10.24435/materialscloud:3t-b1
Related Identifier https://doi.org/10.1039/C9ME00158A
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:4g-mx
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:436
Provenance
Creator Alamdari, Sarah; Pfaendtner, Jim
Publisher Materials Cloud
Contributor Alamdari, Sarah; Pfaendtner, Jim
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; application/octet-stream; text/markdown
Discipline Materials Science and Engineering