Indication of 310-Helix Structure in Gas-Phase Neutral Pentaalanine

被引：3

作者：

Andersson, Ake ^{[1
]}

Yatsyna, Vasyl ^{[1
,2
,3
]}

Linares, Mathieu ^{[3
,4
,5
]}

Rijs, Anouk ^{[2
,6
]}

Zhaunerchyk, Vitali ^{[1
]}

机构：

[1] Univ Gothenburg, Dept Phys, S-41296 Gothenburg, Sweden

[2] Radboud Univ Nijmegen, Inst Mol & Mat, FELIX Lab, NL-6525 ED Nijmegen, Netherlands

[3] Ecole Polytech Fed Lausanne, Lab Chim Phys Mol, EPFL SB IS LCPM, CH-1015 Lausanne, Switzerland

[4] Linkoping Univ, Dept Sci & Technol ITN, Lab Organ Elect, S-60174 Norrkoping, Sweden

[5] Linkoping Univ, Dept Sci & Technol ITN, Grp Sci Visualizat, S-60174 Norrkoping, Sweden

[6] Vrije Univ Amsterdam, AIMMS Amsterdam Inst Mol & Life Sci, Div BioAnalyt Chem, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 127卷 / 04期

基金：

瑞典研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; PROTON-BOUND DIMERS; DENSITY-MATRIX; IRMPD SPECTROSCOPY; GAUSSIAN-ORBITALS; PEPTIDE; SPECTRA; PROLINE; HELIX;

D O I：

10.1021/acs.jpca.2c07863

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate the gas-phase structure of the neutral pentaalanine peptide. The IR spectrum in the 340-1820 cm-1 frequency range is obtained by employing supersonic jet cooling, infrared multiphoton dissociation, and vacuum-ultraviolet action spectroscopy. Comparison with quantum chemical spectral calculations suggests that the molecule assumes multiple stable conformations, mainly of two structure types. In the most stable conformation theoretically found, the N-terminus forms a C5 ring and the backbone resembles that of an 310-helix with two beta-turns. Additionally, the conformational preferences of pentaalanine have been evaluated using Born-Oppenheimer molecular dynamics, showing that a nonzero simulation time step causes a systematic frequency shift.

引用

页码：938 / 945

页数：8

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