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Mixed Quantum Classical (QM/MM) Simulations of Biological Electron Transfer

English title Mixed Quantum Classical (QM/MM) Simulations of Biological Electron Transfer
Applicant Roethlisberger Ursula
Number 108063
Funding scheme Project funding
Research institution Laboratoire de chimie et biochimie computationnelles EPFL - SB - ISIC - LCBC
Institution of higher education EPF Lausanne - EPFL
Main discipline Physical Chemistry
Start/End 01.05.2005 - 30.04.2007
Approved amount 288'999.00
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Keywords (5)

ELECTRON TRANSFER; PHOTOSYNTHETIC SYSTEM PHOTOSYNTHESIS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT); AZURIN; QM/MM Car- Parrinello Simulations

Lay Summary (English)

Lead
Lay summary
Electron Transfer (ET) reactions play a vital role in a variety of crucialbiological processes such as immune response, nitrogen fixation,respiration and photosynthesis. The latter, in particular has attracted acontinued interest, as photosynthesis constitutes the main energy sourceof our biosphere. A detailed understanding of the involved molecularmechanisms is thus of prominent interest both from a fundamental point ofview as well as for the potential design of highly efficient bioinspiredoptoelectronic devices and solar cells. Marcus theory has provided an excellent overall understanding of electrontransfer processes but it does not provide a description of thesereactions at the atomic level. Molecular dynamics (MD) simulations are inprinciple capable of supplying this information but due to the fact thatMD simulations of ET processes constitute a supreme theoretical challengeessentially no atomistic in situ simulations of ET reactions have beenperformed so far. The main objective of SNF project 200020-108063 is the development andapplication of suitable computational methods for first-principles-basedmixed quantum mechanical-molecular mechanical (QM/MM) simulations ofelectron transfer processes in biological systems.
Direct link to Lay Summary Last update: 21.02.2013

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Associated projects

Number Title Start Funding scheme
116294 Multiscale Modelling of Electronically Triggered Biological Signalling 01.05.2007 Project funding
100502 Mixed Quantum Classical (QM/MM) Simulations of Biological Electron Transfer 01.05.2003 Project funding

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