Regularized ab initio molecular force fields for key biological molecules: melatonin and pyridoxal-5′-phosphate methylamine Shiff base (Vitamin B6)

DOI10.1080/17415977.2020.1797717OpenAlexW3045880600MaRDI QIDQ5153273

Gulnara M. Kuramshina, S. A. Sharapova, Igor V. Kochikov

Publication date: 29 September 2021

Published in: Inverse Problems in Science and Engineering (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/17415977.2020.1797717

zbMATH Keywords

inverse problemnonlinear ill-posed problemvibrational spectramolecular force fieldtheory of regularization

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Numerical analysis (65-XX)

Uses Software

• GAUSSIAN
• SPECTRUM_
• Chemcraft

Cites Work

• Inverse problems of vibrational spectroscopy as nonlinear ill-posed problems
• Stable numerical methods of solving certain inverse problems of vibrational spectroscopy
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