Matches in SemOpenAlex for { <https://semopenalex.org/work/W3080510160> ?p ?o ?g. }
- W3080510160 abstract "Abstract Analytic first and second derivatives of the energy are developed for the fragment molecular orbital method interfaced with molecular mechanics in the electrostatic embedding scheme at the level of Hartree‐Fock and density functional theory. The importance of the orbital response terms is demonstrated. The role of electrostatic embedding upon molecular vibrations is analyzed, comparing force field and quantum mechanical treatments for an ionic liquid and a solvated protein. The method is applied for 100 protein conformations sampled in molecular dynamics (MD) to take into account the complexity of a flexible protein structure in solution, and a good agreement with experimental data is obtained: Frequencies from an experimental infrared (IR) spectrum are reproduced within 17 cm −1 ." @default.
- W3080510160 created "2020-09-01" @default.
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- W3080510160 date "2020-08-21" @default.
- W3080510160 modified "2023-09-26" @default.
- W3080510160 title "Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics" @default.
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- W3080510160 doi "https://doi.org/10.1002/qua.26414" @default.
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