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

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Regularized ab initio molecular force fields for key biological molecules: melatonin and pyridoxal-5′-phosphate methylamine Shiff base (Vitamin B6)
Applied Mathematics in Science and Engineering ( IF 1.3 ) Pub Date : 2020-07-29 , DOI: 10.1080/17415977.2020.1797717
Gulnara M. Kuramshina ₁ , Igor V. Kochikov ₂ , Svetlana A. Sharapova ₂

Affiliation

The main mathematical results on the data processing in vibrational spectroscopy are presented. The approaches and algorithms proposed for molecular force field calculations have been constructed o...

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