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

DOI10.1080/17415977.2020.1797717MaRDI QIDQ5153273zbMATH OpenOpenAlexFDO

Authors 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 problemmolecular force fieldnonlinear ill-posed problemtheory of regularizationvibrational spectra

Mathematics Subject Classification ID

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

Cites work

• scientific article; zbMATH DE number 3008272 (Why is no real title available?)
• scientific article; zbMATH DE number 803211 (Why is no real title available?)
• scientific article; zbMATH DE number 879844 (Why is no real title available?)
• Inverse problems of vibrational spectroscopy as nonlinear ill-posed problems
• Stable numerical methods of solving certain inverse problems of vibrational spectroscopy

Describes a project that uses

Uses Software

• GAUSSIAN
• SPECTRUM_
• Chemcraft

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

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5153273)