Big data reduction by fitting mathematical functions: A search for appropriate functions to fit Ramachandran surfaces

Anita Rágyanszki, Klára Z. Gerlei, Attila Surányi, András Kelemen, Svend J. Knak Jensen, I. Csizmadia, B. Viskolcz

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Abstract The potential energy surface associated with internal rotation of a pair of geminal functional groups was studied using electron structure calculations. The functional groups were attached to a methylene carbon and were chosen as saturated hydrocarbons, unsaturated hydrocarbons and heteroatom containing moieties like amide bonds in various orientations. For the majority of the studied compounds extended Fourier expansions, augmented with Gaussian functions were needed to achieve accuracy within a few kJ/mol. The present letter aims to take the first steps of a bottom up solution for protein folding by finding the functions of small peptide residues.

Original languageEnglish
Article number32824
Pages (from-to)91-97
Number of pages7
JournalChemical Physics Letters
Volume625
DOIs
Publication statusPublished - Apr 1 2015

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data reduction
Hydrocarbons
Functional groups
Data reduction
Protein folding
Potential energy surfaces
methylene
Amides
folding
alkanes
amides
peptides
Carbon
hydrocarbons
potential energy
proteins
Peptides
expansion
Electrons
carbon

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Big data reduction by fitting mathematical functions : A search for appropriate functions to fit Ramachandran surfaces. / Rágyanszki, Anita; Gerlei, Klára Z.; Surányi, Attila; Kelemen, András; Knak Jensen, Svend J.; Csizmadia, I.; Viskolcz, B.

In: Chemical Physics Letters, Vol. 625, 32824, 01.04.2015, p. 91-97.

Research output: Contribution to journalArticle

Rágyanszki, Anita ; Gerlei, Klára Z. ; Surányi, Attila ; Kelemen, András ; Knak Jensen, Svend J. ; Csizmadia, I. ; Viskolcz, B. / Big data reduction by fitting mathematical functions : A search for appropriate functions to fit Ramachandran surfaces. In: Chemical Physics Letters. 2015 ; Vol. 625. pp. 91-97.
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