In-silico Assessment of Protein-Protein Electron Transfer. A Case Study: Cytochrome c Peroxidase – Cytochrome c

Electronic coupling for charge transfer in donor–bridge–acceptor systems. Performance of the two-state FCD model

(2012) Alexander A. Voityuk   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Modelling charge transfer reactions with the frozen density embedding formalism

(2011) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

Electron transfer between [4Fe–4S] clusters

(2010) Alexander A. Voityuk   CHEMICAL PHYSICS LETTERS

Temperature Effects on Donor−Acceptor Couplings in Peptides. A Combined Quantum Mechanics and Molecular Dynamics Study

(2010) Frank H. Wallrapp et al.   Journal of Chemical Theory and Computation

Is MD Geometry Sampling Sufficient for Nucleobase Electronic Structure Analysis of ET Reactions? Comparing Classical MD and QM/MM Methods

(2010) Shahar Keinan et al.   Journal of Physical Chemistry C

Steering Electrons on Moving Pathways

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

Long-timescale molecular dynamics simulations of protein structure and function

(2009) John L Klepeis et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

DFT performance for the hole transfer parameters in DNA π stacks

(2009) Martín Félix et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD Study

(2009) Frank Wallrapp et al.   Journal of Chemical Theory and Computation

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

Aromatic Amino Acids as Stepping Stones in Charge Transfer in Respiratory Complex I: An Unusual Mechanism Deduced from Atomistic Theory and Bioinformatics

(2009) Christian Wittekindt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Replacement of an Electron Transfer Pathway in CytochromecPeroxidase with a Surrogate Peptide†,‡

(2008) Anna-Maria A. Hays Putnam et al.   BIOCHEMISTRY

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Electron Transfer in the P450cam/PDX Complex. The QM/MM e-Pathway†

(2008) Frank Wallrapp et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Parameters For Excess Electron Transfer in DNA. Estimation Using Unoccupied Kohn−Sham Orbitals and TD DFT

(2008) Martín Félix et al.   JOURNAL OF PHYSICAL CHEMISTRY A

π Stack Structure and Hole Transfer Couplings in DNA Hairpins and DNA. A Combined QM/MD Study

(2008) Khatcharin Siriwong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mapping protein electron transfer pathways with QM/MM methods

(2008) V. Guallar et al.   Journal of the Royal Society Interface

Free energies for biological electron transfer from QM/MM calculation: method, application and critical assessment

(2008) Jochen Blumberger   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Persistence of Structure Over Fluctuations in Biological Electron-Transfer Reactions

(2008) Ilya A. Balabin et al.   PHYSICAL REVIEW LETTERS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Tryptophan-Accelerated Electron Flow Through Proteins

(2008) C. Shih et al.   SCIENCE