An automated efficient conformation search of l-serine by the scaled hypersphere search method

Naoki Kishimoto, Manami Harayama, Koichi Ohno

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

Stable conformers of l-serine were automatically explored by applications of the scaled hypersphere search (SHS) method to equilibrium structures maintaining the chemical bond skeletons of serine. Energy barriers for conformational changes of l-serine were estimated from the heights of obtained transition structures. Zero-point-corrected electronic energies and Gibbs free energies of the 24 lowest energy conformers and 21 transition structures were calculated at 100, 298, and 400 K by a composite quantum chemistry method (Gaussian-4). Relative populations of 24 conformers including nine new conformers were calculated from the Gibbs energies assuming thermal equilibrium.

Original languageEnglish
Pages (from-to)209-215
Number of pages7
JournalChemical Physics Letters
Volume652
DOIs
Publication statusPublished - 2016 May 16

ASJC Scopus subject areas

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

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