ReviewJournal of the Royal Society, Interface2013
A hybrid approach to simulation of electron transfer in complex molecular systems.
Review in Journal of the Royal Society, Interface, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed.
- Decrypting the Nonadiabatic Photoinduced Electron Transfer Mechanism in Light-Sensing Cryptochrome.ACS central science · 2025Article
- What tunes guanine ionization potential in a nucleosome? An all-in-one systematic QM/MM assessment.Biophysical journal · 2024Article
- DNA damage and repair in the nucleosome: insights from computational methods.Biophysical reviews · 2024Review
- Ultrafast Electronic Coupling Estimators: Neural Networks versus Physics-Based Approaches.Journal of chemical theory and computation · 2023Article
- Tracking the Electron Transfer Cascade in European Robin Cryptochrome 4 Mutants.Journal of the American Chemical Society · 2023Article
- Hybrid Quantum Mechanical/Molecular Mechanical Methods For Studying Energy Transduction in Biomolecular Machines.Annual review of biophysics · 2023Review
- Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries.Molecular diversity · 2022Review
- Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics.Accounts of chemical research · 2022Review
- Single-molecule junction spontaneously restored by DNA zipper.Nature communications · 2021Article
- Photoinduced hole hopping through tryptophans in proteins.Proceedings of the National Academy of Sciences of the United States of America · 2021Article
- Triptycene End-Capped Benzothienobenzothiophene and Naphthothienobenzothiophene.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
- Di- and Tetracyano-Substituted Pyrene-Fused Pyrazaacenes: Aggregation in the Solid State.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
- Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation.The journal of physical chemistry letters · 2018Article
- Molecular Insights into Variable Electron Transfer in Amphibian Cryptochrome.Biophysical journal · 2018Article
- Functional role of an unusual tyrosine residue in the electron transfer chain of a prokaryotic (6-4) photolyase.Chemical science · 2018Article
- Polarizability of the active site of cytochrome c reduces the activation barrier for electron transfer.Scientific reports · 2016Article
- Multi-haem cytochromes in Shewanella oneidensis MR-1: structures, functions and opportunities.Journal of the Royal Society, Interface · 2015Review
- Density functional tight binding: values of semi-empirical methods in an ab initio era.Physical chemistry chemical physics : PCCP · 2014Article
- Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions.Journal of chemical theory and computation · 2014Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Electron transfer (ET) reactions in biomolecular systems represent an important class of processes at the interface of physics, chemistry and biology. The theoretical description of these reactions constitutes a huge challenge because extensive systems require a quantum-mechanical treatment and a broad range of time scales are involved. Thus, only small model systems may be investigated with the modern density functional theory techniques combined with non-adiabatic dynamics algorithms. On the other hand, model calculations based on Marcus's seminal theory describe the ET involving several assumptions that may not always be met. We review a multi-scale method that combines a non-adiabatic propagation scheme and a linear scaling quantum-chemical method with a molecular mechanics force field in such a way that an unbiased description of the dynamics of excess electron is achieved and the number of degrees of freedom is reduced effectively at the same time. ET reactions taking nanoseconds in systems with hundreds of quantum atoms can be simulated, bridging the gap between non-adiabatic ab initio simulations and model approaches such as the Marcus theory. A major recent application is hole transfer in DNA, which represents an archetypal ET reaction in a polarizable medium. Ongoing work focuses on hole transfer in proteins, peptides and organic semi-conductors.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.