Anharmonic Vibrational Analysis of Biomolecules and Solvated Molecules Using Hybrid QM/MM Computations

[Image: see text] Quantum mechanics/molecular mechanics (QM/MM) calculations are applied for anharmonic vibrational analyses of biomolecules and solvated molecules. The QM/MM method is implemented into a molecular dynamics (MD) program, GENESIS, by interfacing with external electronic structure prog...

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Detalles Bibliográficos
Autores principales: Yagi, Kiyoshi, Yamada, Kenta, Kobayashi, Chigusa, Sugita, Yuji
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8864611/
https://www.ncbi.nlm.nih.gov/pubmed/30730746
http://dx.doi.org/10.1021/acs.jctc.8b01193

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8864611/
https://www.ncbi.nlm.nih.gov/pubmed/30730746
http://dx.doi.org/10.1021/acs.jctc.8b01193

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