Monitoring transient events in infrared spectra using local mode analysis.

Massarczyk, Matthias; Schlitter, Jürgen; Kötting, Carsten; Rudack, Till; Gerwert, Klaus

Massarczyk, Matthias; Schlitter, Jürgen; Kötting, Carsten; Rudack, Till; Gerwert, Klaus.

Afiliação

Massarczyk M; Department of Biophysics, Ruhr University Bochum, Bochum, Germany.
Schlitter J; Department of Biophysics, Ruhr University Bochum, Bochum, Germany.
Kötting C; Department of Biophysics, Ruhr University Bochum, Bochum, Germany.
Rudack T; Department of Biophysics, Ruhr University Bochum, Bochum, Germany.
Gerwert K; Chinese Academy of Sciences-Max-Planck Partner Institute for Computational Biology (PICB), Shanghai Institutes for Biological Sciences (SIBS), Shanghai, China.

Proteins ; 86(10): 1013-1019, 2018 10.

Article em En | MEDLINE | ID: mdl-30019772

Assuntos

Malondialdeído/química; Espectroscopia de Infravermelho com Transformada de Fourier/métodos; Deutério/química; Simulação de Dinâmica Molecular; Prótons; Teoria Quântica; Software

Palavras-chave

LMA; QM; QM/MM; computational chemistry; malonaldehyde; molecular dynamics simulations; proton transfer; software tool; theoretical IR spectroscopy; time-resolved; vibrational spectroscopy

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Espectroscopia de Infravermelho com Transformada de Fourier / Malondialdeído Idioma: En Revista: Proteins Ano de publicação: 2018 Tipo de documento: Article

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