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materialscloud:2020.65
Published June 22, 2020 | Version v1
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Impact of glutamate carboxylation in the adsorption of the alpha-1 domain of osteocalcin to hydroxyapatite and titania

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  • 1. Dept. of Chemical Engineering, University of Washington, Seattle 98195-1750, USA

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Description

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.

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md5:adb7b181a9d7083153d9103024bd48d6
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md5:2be450904fa082c9d5b54459509e921d
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md5:93078471f79cb5f4c95ce94c20dfc781
489 Bytes Download

References

Journal reference (Paper in which the simulations are discussed and analyzed)
S. Alamdari, J. Pfaendtner, Mol. Syst. Des. Eng., 5, 620-631 (2020), doi: 10.1039/C9ME00158A

Journal reference (Paper in which the simulations are discussed and analyzed)
S. Alamdari, J. Pfaendtner, Mol. Syst. Des. Eng., 5, 620-631 (2020)