Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore

Chaehyuk Ko; Benjamin Levine; A. Toniolo; Leslie Manohar; Seth Olsen; Hans Joachim Werner; Todd J. Martínez

doi:10.1021/ja0365025

Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore

Chaehyuk Ko
, Benjamin Levine
, A. Toniolo
, Leslie Manohar
, Seth Olsen
, Hans Joachim Werner
, Todd J. Martínez

Chemistry

University of Illinois at Urbana-Champaign
University of Stuttgart

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

110 Scopus citations

Abstract

The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S₂, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.

Original language	English
Pages (from-to)	12710-12711
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	125
Issue number	42
DOIs	https://doi.org/10.1021/ja0365025
State	Published - Oct 22 2003

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abstract = "The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.",

author = "Chaehyuk Ko and Benjamin Levine and A. Toniolo and Leslie Manohar and Seth Olsen and Werner, \{Hans Joachim\} and Mart{\'i}nez, \{Todd J.\}",

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T1 - Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore

AU - Ko, Chaehyuk

AU - Levine, Benjamin

AU - Toniolo, A.

AU - Manohar, Leslie

AU - Olsen, Seth

AU - Werner, Hans Joachim

AU - Martínez, Todd J.

PY - 2003/10/22

Y1 - 2003/10/22

N2 - The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.

AB - The photoisomerization mechanism of the neutral form of the photoactive yellow protein (PYP) chromophore is investigated using ab initio quantum chemistry and first-principles nonadiabatic molecular dynamics (ab initio multiple spawning or AIMS). We identify the nature of the two lowest-lying excited states, characterize the short-time behavior of molecules excited directly to S2, and explain the origin of the experimentally observed wavelength-dependent photoisomerization quantum yield.

UR - https://www.scopus.com/pages/publications/0142135985

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DO - 10.1021/ja0365025

M3 - Article

C2 - 14558810

AN - SCOPUS:0142135985

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EP - 12711

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 42

ER -

Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore

Abstract

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