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May 2000 |
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November 1979 |
Electrochemistry of ubiquinones: Menaquinones and plastoquinones in aprotic solvents
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Structure of the reaction center from Rhodobacter sphaeroides R-26: the cofactors.
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August 1987 |
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Conformational Differences between the Methoxy Groups of Q A and Q B Site Ubisemiquinones in Bacterial Reaction Centers: A Key Role for Methoxy Group Orientation in Modulating Ubiquinone Redox Potential
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June 2013 |
Tuning Cofactor Redox Potentials: The 2-Methoxy Dihedral Angle Generates a Redox Potential Difference of >160 mV between the Primary (Q A ) and Secondary (Q B ) Quinones of the Bacterial Photosynthetic Reaction Center
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October 2013 |
The 2-Methoxy Group Orientation Regulates the Redox Potential Difference between the Primary (QA) and Secondary (QB) Quinones of Type II Bacterial Photosynthetic Reaction Centers
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July 2014 |
Affinity and activity of non-native quinones at the QB site of bacterial photosynthetic reaction centers
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May 2013 |
The 2-methoxy group of ubiquinone is essential for function of the acceptor quinones in reaction centers from Rba. sphaeroides
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July 2008 |
Anab initio force field for the cofactors of bacterial photosynthesis
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January 2002 |
Excitons in a photosynthetic light-harvesting system: A combined molecular dynamics, quantum chemistry, and polaron model study
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March 2002 |
Molecular dynamics simulation of electron transfer in proteins: theory and application to QA .fwdarw. QB transfer in the photosynthetic reaction center
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March 1991 |
Comparison of Secondary Structure Formation Using 10 Different Force Fields in Microsecond Molecular Dynamics Simulations
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July 2012 |
Rapid parameterization of small molecules using the force field toolkit
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September 2013 |
Determination of the binding sites of the proton transfer inhibitors Cd2+ and Zn2+ in bacterial reaction centers
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February 2000 |
pH Modulates the Quinone Position in the Photosynthetic Reaction Center from Rhodobacter sphaeroides in the Neutral and Charge Separated States
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August 2007 |
Scalable molecular dynamics with NAMD
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January 2005 |
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ 1 and χ 2 Dihedral Angles
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August 2012 |
Empirical force fields for biological macromolecules: Overview and issues
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January 2004 |
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins †
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April 1998 |
Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
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June 2010 |
Comparison of simple potential functions for simulating liquid water
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July 1983 |
Classical force field parameters for the heme prosthetic group of cytochrome c
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October 2004 |
Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
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June 1993 |
A smooth particle mesh Ewald method
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November 1995 |
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
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October 1992 |
Constant pressure molecular dynamics algorithms
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September 1994 |
Constant pressure molecular dynamics simulation: The Langevin piston method
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September 1995 |
VMD: Visual molecular dynamics
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February 1996 |
Molecular dynamics simulations of ubiquinone; a survey over torsional potentials and hydrogen bonds
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November 2001 |
Role of Rhodobacter sphaeroides Photosynthetic Reaction Center Residue M214 in the Composition, Absorbance Properties, and Conformations of H A and B A Cofactors
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March 2013 |
The site-directed mutation I(L177)H in Rhodobacter sphaeroides reaction center affects coordination of PA and BB bacteriochlorophylls
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August 2012 |
Mechanism of Recombination of the P + H A – Radical Pair in Mutant Rhodobacter sphaeroides Reaction Centers with Modified Free Energy Gaps Between P + B A – and P + H A –
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November 2011 |
Structural and Spectroscopic Consequences of Hexacoordination of a Bacteriochlorophyll Cofactor in the Rhodobacter sphaeroides Reaction Center,
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March 2010 |
Importance of the Conformation of Methoxy Groups on the Vibrational and Electrochemical Properties of Ubiquinones
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August 1997 |
Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion
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January 2008 |
Site-specific isotope labeling demonstrates a large mesomeric resonance effect of the methoxy groups on the carbonyl frequency in ubiquinones
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March 1998 |
High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
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August 1954 |
Partition coefficients of quinones and hydroquinones and their relation to biochemical reactivity
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August 1990 |
A Toolkit for the Analysis of Free-Energy Perturbation Calculations
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July 2012 |
Efficient estimation of free energy differences from Monte Carlo data
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October 1976 |
Matplotlib: A 2D Graphics Environment
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January 2007 |
Statistical Mechanics of Fluid Mixtures
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May 1935 |
Free energy calculations: Applications to chemical and biochemical phenomena
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November 1993 |
Improved convergence in dual-topology free energy calculations through use of harmonic restraints
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August 1998 |
Computations of Standard Binding Free Energies with Molecular Dynamics Simulations
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February 2009 |
Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations
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August 2011 |
Rapid isolation of bacterial photosynthetic reaction centers with an engineered poly-histidine tag
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September 1996 |
Primary acceptor in bacterial photosynthesis: obligatory role of ubiquinone in photoactive reaction centers of Rhodopseudomonas spheroides.
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September 1975 |
EPR Study of the Molecular and Electronic Structure of the Semiquinone Biradical QA-•QB-•in Photosynthetic Reaction Centers fromRhodobactersphaeroides
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July 2000 |
Influence of Iron-Removal Procedures on Sequential Electron Transfer in Photosynthetic Bacterial Reaction Centers Studied by Transient EPR Spectroscopy
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July 1997 |
Prediction of the n -hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation
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August 2011 |
Solubility of Organic Compounds in Water/Octanol Systems. A Expanded Ensemble Molecular Dynamics Simulation Study of log P Parameters
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August 2001 |
The dynameomics rotamer library: Amino acid side chain conformations and dynamics from comprehensive molecular dynamics simulations in water: The Dynameomics Rotamer Library
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January 2011 |
Nuclear Hyperfine and Quadrupole Tensor Characterization of the Nitrogen Hydrogen Bond Donors to the Semiquinone of the Q B Site in Bacterial Reaction Centers: A Combined X- and S-Band 14,15 N ESEEM and DFT Study
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January 2014 |
Hyperfine and Nuclear Quadrupole Tensors of Nitrogen Donors in the Q A Site of Bacterial Reaction Centers: Correlation of the Histidine N δ Tensors with Hydrogen Bond Strength
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July 2014 |
Light-Induced Structural Changes in Photosynthetic Reaction Center: Implications for Mechanism of Electron-Proton Transfer
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May 1997 |
Protein-Cofactor Interactions in Bacterial Reaction Centers from Rhodobacter sphaeroides R-26: II. Geometry of the Hydrogen Bonds to the Primary Quinone QA⋅− by 1H and 2H ENDOR Spectroscopy
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January 2007 |
Hydrogen Bonds between Nitrogen Donors and the Semiquinone in the Q B Site of Bacterial Reaction Centers
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August 2010 |
Hydrogen Bonding and Spin Density Distribution in the Q B Semiquinone of Bacterial Reaction Centers and Comparison with the Q A Site
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April 2011 |
On the Nature of the Hydrogen Bonds to Neutral Ubiquinone in the Q A Binding Site in Purple Bacterial Photosynthetic Reaction Centers
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July 2013 |
Protein–cofactor interactions in bacterial reaction centers from Rhodobacter sphaeroides R-26: Effect of hydrogen bonding on the electronic and geometric structure of the primary quinone. A density functional theory study
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January 2006 |
ENDOR Spectroscopy Reveals Light Induced Movement of the H-Bond from Ser-L223 upon Forming the Semiquinone (Q B - • ) in Reaction Centers from Rhodobacter sphaeroide s
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June 2007 |
Variation of Ser-L223 Hydrogen Bonding with the QB Redox State in Reaction Centers from Rhodobacter sphaeroides
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journal
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June 2004 |
Energetics of Quinone-Dependent Electron and Proton Transfers in Rhodobacter sphaeroides Photosynthetic Reaction Centers
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journal
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January 2005 |
Hydrogen Bonding between the Q B Site Ubisemiquinone and Ser-L223 in the Bacterial Reaction Center: A Combined Spectroscopic and Computational Perspective
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October 2012 |
Calculated Protein and Proton Motions Coupled to Electron Transfer: Electron Transfer from Q A - to Q B in Bacterial Photosynthetic Reaction Centers †
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journal
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June 1999 |
The binding of quinone to the photosynthetic reaction centers: kinetics and thermodynamics of reactions occurring at the QB-site in zwitterionic and anionic liposomes
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May 2014 |