Electronic decoherence for electron transfer in blue copper proteins

Daren M. Lockwood; Yuen Kit Cheng; Peter J. Rossky

doi:10.1016/S0009-2614(01)00855-7

Electronic decoherence for electron transfer in blue copper proteins

Daren M. Lockwood^*, Yuen Kit Cheng, Peter J. Rossky

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Journal article › peer-review

30 Citations (Scopus)

Abstract

We present a molecular dynamics investigation of the electronic decoherence rate for electron transfer (ET) in a solvated protein molecule. We find that decoherence occurs on an ultrafast time scale of 2.4 fs, considerably faster than fluctuations in the electronic coupling. Both protein and solvent dynamics play important roles. Solvent alone would give rise to a decoherence time of 3.0 fs, as compared to 4.1 fs from the protein matrix alone. This implies that both solvation and protein dynamics can strongly affect both the rate and mechanism of ET.

Original language	English
Pages (from-to)	159-165
Number of pages	7
Journal	Chemical Physics Letters
Volume	345
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(01)00855-7
Publication status	Published - 7 Sept 2001

Scopus Subject Areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Electronic decoherence for electron transfer in blue copper proteins",

abstract = "We present a molecular dynamics investigation of the electronic decoherence rate for electron transfer (ET) in a solvated protein molecule. We find that decoherence occurs on an ultrafast time scale of 2.4 fs, considerably faster than fluctuations in the electronic coupling. Both protein and solvent dynamics play important roles. Solvent alone would give rise to a decoherence time of 3.0 fs, as compared to 4.1 fs from the protein matrix alone. This implies that both solvation and protein dynamics can strongly affect both the rate and mechanism of ET.",

author = "Lockwood, {Daren M.} and Cheng, {Yuen Kit} and Rossky, {Peter J.}",

note = "Funding Information: This work was supported by a grant from the Robert A. Welch Foundation. Additional support was provided by the National Science Foundation. We thank J.W. Ponder for use of the software package T inker , available at http://dasher.wustl.edu/tinker .",

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T1 - Electronic decoherence for electron transfer in blue copper proteins

AU - Lockwood, Daren M.

AU - Cheng, Yuen Kit

AU - Rossky, Peter J.

N1 - Funding Information: This work was supported by a grant from the Robert A. Welch Foundation. Additional support was provided by the National Science Foundation. We thank J.W. Ponder for use of the software package T inker , available at http://dasher.wustl.edu/tinker .

PY - 2001/9/7

Y1 - 2001/9/7

N2 - We present a molecular dynamics investigation of the electronic decoherence rate for electron transfer (ET) in a solvated protein molecule. We find that decoherence occurs on an ultrafast time scale of 2.4 fs, considerably faster than fluctuations in the electronic coupling. Both protein and solvent dynamics play important roles. Solvent alone would give rise to a decoherence time of 3.0 fs, as compared to 4.1 fs from the protein matrix alone. This implies that both solvation and protein dynamics can strongly affect both the rate and mechanism of ET.

AB - We present a molecular dynamics investigation of the electronic decoherence rate for electron transfer (ET) in a solvated protein molecule. We find that decoherence occurs on an ultrafast time scale of 2.4 fs, considerably faster than fluctuations in the electronic coupling. Both protein and solvent dynamics play important roles. Solvent alone would give rise to a decoherence time of 3.0 fs, as compared to 4.1 fs from the protein matrix alone. This implies that both solvation and protein dynamics can strongly affect both the rate and mechanism of ET.

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U2 - 10.1016/S0009-2614(01)00855-7

DO - 10.1016/S0009-2614(01)00855-7

M3 - Journal article

AN - SCOPUS:0009302943

SN - 0009-2614

VL - 345

SP - 159

EP - 165

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Electronic decoherence for electron transfer in blue copper proteins

Abstract

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