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Connection

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
5.804
Molecular Dynamics Simulation
  1. Force field sensitivity of ion occupancy in potassium channels. Biophys J. 2026 Aug 18; 125(16):4131-4146.
    View in: PubMed
    Score: 0.763
  2. Isoleucine gate blocks K+ conduction in C-type inactivation. Elife. 2024 Nov 12; 13.
    View in: PubMed
    Score: 0.709
  3. 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: 0.387
  4. 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: 0.349
  5. 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: 0.317
  6. 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: 0.315
  7. 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: 0.303
  8. 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: 0.283
  9. 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: 0.261
  10. Conductance of a potassium channel in the limit of zero membrane potential. Biophys J. 2026 Aug 18; 125(16):4097-4102.
    View in: PubMed
    Score: 0.191
  11. 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: 0.142
  12. Open and Closed Structures of a Barium-Blocked Potassium Channel. J Mol Biol. 2020 08 07; 432(17):4783-4798.
    View in: PubMed
    Score: 0.131
  13. 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: 0.129
  14. 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: 0.128
  15. 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: 0.126
  16. 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: 0.116
  17. 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: 0.115
  18. 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: 0.111
  19. 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: 0.108
  20. Ion channels and ion selectivity. Essays Biochem. 2017 05 09; 61(2):201-209.
    View in: PubMed
    Score: 0.105
  21. 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: 0.103
  22. 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: 0.100
  23. 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: 0.100
  24. 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: 0.090
  25. 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: 0.082
  26. The binding of antibiotics in OmpF porin. Structure. 2013 Jan 08; 21(1):76-87.
    View in: PubMed
    Score: 0.077
  27. 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: 0.077
  28. CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. J Phys Chem B. 2024 10 17; 128(41):9976-10042.
    View in: PubMed
    Score: 0.044
  29. Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSP. Nat Commun. 2024 02 15; 15(1):1408.
    View in: PubMed
    Score: 0.042
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