Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/3574
Título: Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein a-helix [Phys. Rev. B 82, 174308 (2010)]
Autor: Freedman, Holly
Martel, Paulo
Cruzeiro, Leonor
Data: 7-Out-2011
Editora: American Physical Society
Citação: Freedman, Holly; Martel, Paulo; Cruzeiro, Leonor. Erratum: Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein a-helix [Phys. Rev. B 82, 174308 (2010)], Physical Review B, 84, 13, 1-2, 2011.
Resumo: In the GROMACS codemodifications, instead of the nanometer unit for the distance that is standard in GROMACS, a unit of 1 °A was previously assumed. This led to dipole-dipole interactions between amide I vibrations at different sites and the interaction energies of the amide I vibration with the protein hydrogen bonds being overestimated, respectively, by three orders and by one order of magnitude.
Peer review: yes
URI: http://hdl.handle.net/10400.1/3574
DOI: http://dx.doi.org/10.1103/PhysRevB.84.139902
ISSN: 1098-0121
Versão do Editor: http://journals.aps.org/prb/pdf/10.1103/PhysRevB.84.139902
Aparece nas colecções:FCT2-Artigos (em revistas ou actas indexadas)

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