Quantum effects in biological electron transfer

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence

(2011) Aurélien de la Lande et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Multiscale modeling of biological functions

(2011) Shina Caroline Lynn Kamerlin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The empirical valence bond model: theory and applications

(2011) Shina C. L. Kamerlin et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Fluctuations in Biological and Bioinspired Electron-Transfer Reactions

(2010) Spiros S. Skourtis et al.   Annual Review of Physical Chemistry

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

(2010) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction

(2010) Mathias Rapacioli et al.   Journal of Chemical Theory and Computation

Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA

(2010) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improved Density Functional Description of the Electrochemistry and Structure−Property Descriptors of Substituted Flavins

(2010) Michael A. North et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Transfer Through Molecules with Multiple Pathways: Quantum Interference and Dephasing

(2010) Aleksey A. Kocherzhenko et al.   Journal of Physical Chemistry C

DNA-Mediated Charge Transport in Redox Sensing and Signaling

(2010) Joseph C. Genereux et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Coherently wired light-harvesting in photosynthetic marine algae at ambient temperature

(2010) Elisabetta Collini et al.   NATURE

Quantum coherence and its interplay with protein environments in photosynthetic electronic energy transfer

(2010) Akihito Ishizaki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron tunneling in respiratory complex I

(2010) T. Hayashi et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Surface residues dynamically organize water bridges to enhance electron transfer between proteins

(2010) A. de la Lande et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Steering Electrons on Moving Pathways

(2009) David N. Beratan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Redox potential of the Rieske iron–sulfur protein

(2009) Andrey M. Kuznetsov et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS

Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuMCoordination Sphere

(2009) Aurélien de la Lande et al.   INORGANIC CHEMISTRY

Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions

(2009) Harald Oberhofer et al.   JOURNAL OF CHEMICAL PHYSICS

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Polymerase-Tailored Variations in the Water-Mediated and Substrate-Assisted Mechanism for Nucleotidyl Transfer: Insights from a Study of T7 DNA Polymerase

(2009) Lihua Wang et al.   JOURNAL OF MOLECULAR BIOLOGY

Derivation of interpretative models for long range electron transfer from constrained density functional theory

(2009) Aurélien de la Lande et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Quantum Yield Measurements of Short-Lived Photoactivation Intermediates in DNA Photolyase: Toward a Detailed Understanding of the Triple Tryptophan Electron Transfer Chain†

(2009) Martin Byrdin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On Unjustifiably Misrepresenting the EVB Approach While Simultaneously Adopting It

(2009) Shina C. L. Kamerlin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modulating Unimolecular Charge Transfer by Exciting Bridge Vibrations

(2009) Zhiwei Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density-functional based tight-binding: an approximate DFT method

(2009) Augusto F. Oliveira et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Turning Charge Transfer On and Off in a Molecular Interferometer with Vibronic Pathways

(2009) Dequan Xiao et al.   NANO LETTERS

A 21st century revisionist's view at a turning point in enzymology

(2009) Zachary D Nagel et al.   Nature Chemical Biology

Coherent Intrachain Energy Migration in a Conjugated Polymer at Room Temperature

(2009) E. Collini et al.   SCIENCE

Exploring the molecular origin of the high selectivity of multisubunit RNA polymerases by stochastic kinetic models

(2009) Rui Zhu et al.   Interdisciplinary Sciences-Computational Life Sciences

Protein Control of True, Gated, and Coupled Electron Transfer Reactions

(2008) Victor L. Davidson   ACCOUNTS OF CHEMICAL RESEARCH

DNA-Mediated Electrochemistry

(2008) Alon A. Gorodetsky et al.   BIOCONJUGATE CHEMISTRY

Mixed valent sites in biological electron transfer

(2008) Edward I. Solomon et al.   CHEMICAL SOCIETY REVIEWS

Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways

(2008) Aurélien de la Lande et al.   CHEMISTRY-A EUROPEAN JOURNAL

Perturbative calculation of Franck–Condon integrals: New hints for a rational implementation

(2008) Raffaele Borrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics

(2008) Shu Chun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Application of the PM6 method to modeling proteins

(2008) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Consistent classical and quantum mixed dynamics

(2008) Michael J. W. Hall   PHYSICAL REVIEW A

Tryptophan-Accelerated Electron Flow Through Proteins

(2008) C. Shih et al.   SCIENCE