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Studies of the reduction and protonation behavior of tetraheme cytochromes using atomic detail
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journal
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September 2001 |
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Comparison of proton transfer paths to the QA and QB sites of the Rb. sphaeroides photosynthetic reaction centers
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journal
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March 2022 |
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PKAD: a database of experimentally measured pKa values of ionizable groups in proteins
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journal
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January 2019 |
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Identification of the proton pathway in bacterial reaction centers: Inhibition of proton transfer by binding of Zn2+ or Cd2+
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journal
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May 1999 |
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Towards a quantitative description of excitonic couplings in photosynthetic pigment–protein complexes: quantum chemistry driven multiscale approaches
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journal
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January 2022 |
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How Cytochromes with Different Folds Control Heme Redox Potentials
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journal
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July 2003 |
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Long-range proton-coupled electron transfer in biological energy conversion: towards mechanistic understanding of respiratory complex I
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journal
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April 2018 |
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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 |
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Characterizing Protein Protonation Microstates Using Monte Carlo Sampling
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journal
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March 2022 |
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Progress Toward a Molecular Mechanism of Water Oxidation in Photosystem II
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journal
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May 2017 |
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Analysis of the electrochemistry of hemes with E m s spanning 800 mV
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journal
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May 2009 |
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MCCE2: Improving protein p K a calculations with extensive side chain rotamer sampling
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journal
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January 2009 |
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OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
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journal
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July 2017 |
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Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different Systems
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journal
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February 2020 |
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M2 amphipathic helices facilitate pH-dependent conformational transition in influenza A virus
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February 2020 |
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A chemically explicit model for the mechanism of proton pumping in heme–copper oxidases
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journal
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October 2008 |
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Proton transfer in uncoupled variants of cytochrome c oxidase
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journal
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December 2019 |
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Electrostatics, hydration, and proton transfer dynamics in the membrane domain of respiratory complex I
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journal
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April 2014 |
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Proton-Coupled Electron Transfer in Cytochrome Oxidase
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journal
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December 2010 |
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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation
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November 2021 |
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Characterizing the Water Wire in the Gramicidin Channel Found by Monte Carlo Sampling Using Continuum Electrostatics and in Molecular Dynamics Trajectories with Conventional or Polarizable Force Fields
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journal
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July 2020 |
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Structural dynamics in the water and proton channels of photosystem II during the S2 to S3 transition
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journal
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November 2021 |
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Identifying the proton loading site cluster in the ba cytochrome c oxidase that loads and traps protons
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journal
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October 2020 |
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A giant molecular proton pump: structure and mechanism of respiratory complex I
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journal
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May 2015 |
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Proton transfer reactions and hydrogen-bond networks in protein environments
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journal
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February 2014 |
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Are Acidic and Basic Groups in Buried Proteins Predicted to be Ionized?
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journal
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May 2005 |
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Electrostatic Potentials in Rhodopseudomonas viridis Reaction Centers: Implications for the Driving Force and Directionality of Electron Transfer †
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journal
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January 1996 |
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Simulation of Electron-Proton Coupling with a Monte Carlo Method: Application to Cytochrome c3 Using Continuum Electrostatics
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journal
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June 1999 |
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OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
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November 2012 |
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Protonation reactions and their coupling in bacteriorhodopsin
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journal
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August 2000 |
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Progress in the prediction of pKa values in proteins
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journal
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October 2011 |
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Glassy Protein Dynamics and Gigantic Solvent Reorganization Energy of Plastocyanin
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journal
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April 2008 |
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Hydrogen bond network analysis reveals the pathway for the proton transfer in the E-channel of T. thermophilus Complex I
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journal
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October 2020 |
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Microscopic mechanisms that govern the titration response and p K a values of buried residues in staphylococcal nuclease mutants
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journal
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December 2016 |
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Calculation of protonation patterns in proteins with structural relaxation and molecular ensembles - application to the photosynthetic reaction center
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journal
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September 1998 |
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Density functional calculation of pK a values and redox potentials in the bovine Rieske iron-sulfur protein
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journal
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February 2002 |
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Modification of quinone electrochemistry by the proteins in the biological electron transfer chains: examples from photosynthetic reaction centers
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journal
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October 2008 |
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Light-Induced Structural Changes in Photosynthetic Reaction Center: Implications for Mechanism of Electron-Proton Transfer
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May 1997 |
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Characterizing the proton loading site in cytochrome c oxidase
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journal
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August 2014 |
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Molecular mechanisms for generating transmembrane proton gradients
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August 2013 |
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Exploring the energetics of water permeation in photosystem II by multiple steered molecular dynamics simulations
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journal
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September 2012 |
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Proton and electron transfer in bacterial reaction centers
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journal
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May 2000 |
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Negatively Charged Residues and Hydrogen Bonds Tune the Ligand Histidine p K a Values of Rieske Iron−Sulfur Proteins †
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journal
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October 2004 |
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Measuring Electric Fields and Noncovalent Interactions Using the Vibrational Stark Effect
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March 2015 |
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Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks
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November 2003 |
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Protein Motifs for Proton Transfers That Build the Transmembrane Proton Gradient
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June 2021 |
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Electrostatic Dominoes: Long Distance Propagation of Mutational Effects in Photosynthetic Reaction Centers of Rhodobacter capsulatus
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journal
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July 1995 |
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Constant- p H molecular dynamics using stochastic titration
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journal
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September 2002 |
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Tracing the Pathways of Waters and Protons in Photosystem II and Cytochrome c Oxidase
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journal
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January 2019 |
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pH-Dependent Conformational Changes Due to Ionizable Residues in a Hydrophobic Protein Interior: The Study of L25K and L125K Variants of SNase
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journal
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June 2019 |
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Electrostatic models for computing protonation and redox equilibria in proteins
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journal
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October 1999 |
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Simulation and Modeling of the Rhodobacter sphaeroides Bacterial Reaction Center II: Primary Charge Separation
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journal
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May 2003 |
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Reservoir pH replica exchange
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journal
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August 2018 |
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Proton exit pathways surrounding the oxygen evolving complex of photosystem II
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journal
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August 2021 |
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The Light Reactions: A Guide to Recent Acquisitions for the Picture Gallery
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journal
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March 2005 |
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Graphs of Hydrogen-Bond Networks to Dissect Protein Conformational Dynamics
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journal
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May 2022 |
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Molecular Anatomy of Plant Photoprotective Switches: The Sensitivity of PsbS to the Environment, Residue by Residue
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journal
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March 2019 |
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Proton and electron transfer in the acceptor quinone complex of photosynthetic reaction centers from Rhodobacter Sphaeroides
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journal
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January 2004 |
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pH replica-exchange method based on discrete protonation states
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journal
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October 2011 |
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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 |
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Network analysis of a proposed exit pathway for protons to the P-side of cytochrome c oxidase
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journal
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October 2018 |
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Mechanism of a proton pump analyzed with computer simulations
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journal
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April 2009 |
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Proton-Transfer Pathways in Photosynthetic Reaction Centers Analyzed by Profile Hidden Markov Models and Network Calculations
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journal
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May 2009 |
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Approach to Study pH-Dependent Protein Association Using Constant-pH Molecular Dynamics: Application to the Dimerization of β-Lactoglobulin
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journal
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February 2022 |
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CHARMM-GUI: A web-based graphical user interface for CHARMM
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journal
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March 2008 |
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Heme Protein Assemblies
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journal
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February 2004 |
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A pH Replica Exchange Scheme in the Stochastic Titration Constant-pH MD Method
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journal
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March 2019 |
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Protonation of interacting residues in a protein by a Monte Carlo method: application to lysozyme and the photosynthetic reaction center of Rhodobacter sphaeroides.
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journal
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July 1991 |