Density functional and neural network analysis: Hydration effects and spectroscopic and structural correlations in small peptides and amino acids

K. J. Jalkanen, S. Suhai, Henrik Bohr

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Abstract

Density functional theory (DFT) calculations have been carried out for hydrated L-alanine, L-alanyl-L-alanine and N-acetyl L-alanine N'-methylamide and examined with respect to the effect of water on the structure, the vibrational frequencies, vibrational absorption (VA) and vibrational circular dichroism (VCD) intensities. The large changes due to hydration on the structures, relative stability of conformers, and in the VA and VCD spectra observed experimentally are reproduced by the DFT calculations. Furthermore a neural network was constructed for reproducing the inverse scattering data (infer the structural coordinates from spectroscopic data) that the DFT method could produce. Finally the neural network performances are used to monitor a sensitivity or dependence analysis of the importance of secondary structures.
Original languageEnglish
Title of host publicationTheoretical and Computational Genome Research
EditorsS. Suhai
PublisherSpringer
Publication date1997
Pages255-277
Chapter19
ISBN (Print)0-306-45503-X, 978-1-4613-7708-5
ISBN (Electronic)978-1-4615-5903-0
DOIs
Publication statusPublished - 1997
EventInternational Symposium on Theoretical and Computational Genome Research - Heidelberg, Germany
Duration: 24 Mar 199627 Mar 1996

Conference

ConferenceInternational Symposium on Theoretical and Computational Genome Research
CountryGermany
CityHeidelberg
Period24/03/199627/03/1996

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