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Benoit Roux to Molecular Dynamics Simulation

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This is a "connection" page, showing publications Benoit Roux has written about Molecular Dynamics Simulation.
Benoit Roux
Connection Strength
5.038
Molecular Dynamics Simulation
  1. Isoleucine gate blocks K+ conduction in C-type inactivation. Elife. 2024 Nov 12; 13.
    View in: PubMed
    Score: 0.736
  2. Multi-ion free energy landscapes underscore the microscopic mechanism of ion selectivity in the KcsA channel. Biochim Biophys Acta. 2016 Jul; 1858(7 Pt B):1722-32.
    View in: PubMed
    Score: 0.402
  3. CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues. Adv Protein Chem Struct Biol. 2014; 96:235-65.
    View in: PubMed
    Score: 0.362
  4. Restrained-ensemble molecular dynamics simulations based on distance histograms from double electron-electron resonance spectroscopy. J Phys Chem B. 2013 May 02; 117(17):4733-9.
    View in: PubMed
    Score: 0.330
  5. On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method. J Chem Phys. 2013 Feb 28; 138(8):084107.
    View in: PubMed
    Score: 0.327
  6. Multi-ion distributions in the cytoplasmic domain of inward rectifier potassium channels. Biophys J. 2012 Aug 08; 103(3):434-443.
    View in: PubMed
    Score: 0.315
  7. Computational electrophysiology: the molecular dynamics of ion channel permeation and selectivity in atomistic detail. Biophys J. 2011 Aug 17; 101(4):755-6.
    View in: PubMed
    Score: 0.294
  8. Exploring the ion selectivity properties of a large number of simplified binding site models. Biophys J. 2010 Jun 16; 98(12):2877-85.
    View in: PubMed
    Score: 0.271
  9. Folding and misfolding of potassium channel monomers during assembly and tetramerization. Proc Natl Acad Sci U S A. 2021 08 24; 118(34).
    View in: PubMed
    Score: 0.147
  10. Open and Closed Structures of a Barium-Blocked Potassium Channel. J Mol Biol. 2020 08 07; 432(17):4783-4798.
    View in: PubMed
    Score: 0.136
  11. Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. J Chem Theory Comput. 2020 May 12; 16(5):3221-3239.
    View in: PubMed
    Score: 0.134
  12. Glycine substitution in SH3-SH2 connector of Hck tyrosine kinase causes population shift from assembled to disassembled state. Biochim Biophys Acta Gen Subj. 2020 07; 1864(7):129604.
    View in: PubMed
    Score: 0.133
  13. Membrane Anchoring of Hck Kinase via the Intrinsically Disordered SH4-U and Length Scale Associated with Subcellular Localization. J Mol Biol. 2020 04 17; 432(9):2985-2997.
    View in: PubMed
    Score: 0.131
  14. Proton Countertransport and Coupled Gating in the Sarcoplasmic Reticulum Calcium Pump. J Mol Biol. 2018 12 07; 430(24):5050-5065.
    View in: PubMed
    Score: 0.121
  15. Rapid constriction of the selectivity filter underlies C-type inactivation in the KcsA potassium channel. J Gen Physiol. 2018 10 01; 150(10):1408-1420.
    View in: PubMed
    Score: 0.119
  16. A Catalytically Disabled Double Mutant of Src Tyrosine Kinase Can Be Stabilized into an Active-Like Conformation. J Mol Biol. 2018 03 16; 430(6):881-889.
    View in: PubMed
    Score: 0.115
  17. Chemical substitutions in the selectivity filter of potassium channels do not rule out constricted-like conformations for C-type inactivation. Proc Natl Acad Sci U S A. 2017 10 17; 114(42):11145-11150.
    View in: PubMed
    Score: 0.112
  18. Ion channels and ion selectivity. Essays Biochem. 2017 05 09; 61(2):201-209.
    View in: PubMed
    Score: 0.109
  19. Conformational Transitions and Alternating-Access Mechanism in the Sarcoplasmic Reticulum Calcium Pump. J Mol Biol. 2017 03 10; 429(5):647-666.
    View in: PubMed
    Score: 0.107
  20. Instantaneous ion configurations in the K+ ion channel selectivity filter revealed by 2D IR spectroscopy. Science. 2016 09 02; 353(6303):1040-1044.
    View in: PubMed
    Score: 0.104
  21. Transition path theory analysis of c-Src kinase activation. Proc Natl Acad Sci U S A. 2016 08 16; 113(33):9193-8.
    View in: PubMed
    Score: 0.104
  22. A structural rearrangement of the Na+/K+-ATPase traps ouabain within the external ion permeation pathway. J Mol Biol. 2015 Mar 27; 427(6 Pt B):1335-1344.
    View in: PubMed
    Score: 0.093
  23. Locking the active conformation of c-Src kinase through the phosphorylation of the activation loop. J Mol Biol. 2014 Jan 23; 426(2):423-35.
    View in: PubMed
    Score: 0.085
  24. The binding of antibiotics in OmpF porin. Structure. 2013 Jan 08; 21(1):76-87.
    View in: PubMed
    Score: 0.080
  25. Nano-positioning system for structural analysis of functional homomeric proteins in multiple conformations. Structure. 2012 Oct 10; 20(10):1629-40.
    View in: PubMed
    Score: 0.080
  26. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. J Phys Chem B. 2024 Oct 17; 128(41):9976-10042.
    View in: PubMed
    Score: 0.046
  27. Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSP. Nat Commun. 2024 Feb 15; 15(1):1408.
    View in: PubMed
    Score: 0.044
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