Interconversion Pathways of the Protonated β-Ionone Schiff Base: An Ab Initio Molecular Dynamics Study

Frank Terstegen; Emily A. Carter; Volker Buss

doi:10.1002/(SICI)1097-461X(1999)75:3<141::AID-QUA4>3.0.CO;2-9

Interconversion Pathways of the Protonated β-Ionone Schiff Base: An Ab Initio Molecular Dynamics Study

Frank Terstegen, Emily A. Carter, Volker Buss

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

Ab initio molecular dynamics at the RHF/3-21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β-ionone Schiff base. Starting with different stationary points on the Born - Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations.

Original language	English (US)
Pages (from-to)	141-145
Number of pages	5
Journal	International Journal of Quantum Chemistry
Volume	75
Issue number	3
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1999)75:3<141::AID-QUA4>3.0.CO;2-9
State	Published - 1999
Externally published	Yes

All Science Journal Classification (ASJC) codes

Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

Keywords

Ab initio molecular dynamics
Bacteriorhodopsin
Protonated β-ionone schiff base
Rhodopsin

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10.1002/(SICI)1097-461X(1999)75:3<141::AID-QUA4>3.0.CO;2-9

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title = "Interconversion Pathways of the Protonated β-Ionone Schiff Base: An Ab Initio Molecular Dynamics Study",

abstract = "Ab initio molecular dynamics at the RHF/3-21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β-ionone Schiff base. Starting with different stationary points on the Born - Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations.",

keywords = "Ab initio molecular dynamics, Bacteriorhodopsin, Protonated β-ionone schiff base, Rhodopsin",

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T2 - An Ab Initio Molecular Dynamics Study

AU - Terstegen, Frank

AU - Carter, Emily A.

AU - Buss, Volker

PY - 1999

Y1 - 1999

N2 - Ab initio molecular dynamics at the RHF/3-21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β-ionone Schiff base. Starting with different stationary points on the Born - Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations.

AB - Ab initio molecular dynamics at the RHF/3-21G level have been performed to study interconversion pathways (bond rotation and ring inversion) of the protonated β-ionone Schiff base. Starting with different stationary points on the Born - Oppenheimer potential energy surface, the trajectories are followed for 2100 fs. A perfunctory analysis of the reaction pathways reveals a dynamical behavior in agreement with classical expectations.

KW - Ab initio molecular dynamics

KW - Bacteriorhodopsin

KW - Protonated β-ionone schiff base

KW - Rhodopsin

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M3 - Article

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 3

ER -

Interconversion Pathways of the Protonated β-Ionone Schiff Base: An Ab Initio Molecular Dynamics Study

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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