Going clean: structure and dynamics of peptides in the gas phase and paths to 
solvation

Baldauf, Carsten; Rossi, Mariana

doi:10.1088/0953-8984/27/49/493002

アイテム詳細

登録内容を編集ファイル形式で保存

一時保存へ追加

タグ情報を表示リリース履歴を表示詳細要約

公開

学術論文

Going clean: structure and dynamics of peptides in the gas phase and paths to solvation

MPS-Authors

/persons/resource/persons21325

Baldauf, Carsten
Theory, Fritz Haber Institute, Max Planck Society;

External Resource

There are no locators available

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

フルテキスト (公開)

2239274.pdf
(出版社版), 9MB

付随資料 (公開)

There is no public supplementary material available

引用

Baldauf, C., & Rossi, M. (2015). Going clean: structure and dynamics of peptides in the gas phase and paths to solvation. Journal of Physics: Condensed Matter, 27(49):. doi:10.1088/0953-8984/27/49/493002.

引用: https://hdl.handle.net/11858/00-001M-0000-0029-35B8-9

要旨

The gas phase is an artificial environment for biomolecules that has gained much attention both experimentally and theoretically due to its unique characteristic of providing a clean room environment for the comparison between theory and experiment. In this review we give an overview mainly on first-principles simulations of isolated peptides and the initial steps of their interactions with ions and solvent molecules: a bottom up approach to the complexity of biological environments. We focus on the accuracy of different methods to explore the conformational space, the connections between theory and experiment regarding collision cross section evaluations and (anharmonic) vibrational spectra, and the challenges faced in this field.