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Benoit Roux

InstitutionUniversity of Chicago
DepartmentBiochemistry and Molecular Biology
AddressChicago IL 60637
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    R35GM152124     (ROUX, BENOIT)Feb 1, 2024 - Jan 31, 2029
    Molecular dynamics studies of K+ and Na+ channels and biomembranes based on a polarizable force field
    Role: Principal Investigator

    S10OD028655     (ROUX, BENOIT)Sep 10, 2020 - Sep 9, 2021
    Beagle-3: A Shared GPU Cluster for Biomolecular Sciences
    Role: Principal Investigator

    R01GM072558     (ROUX, BENOIT)Feb 1, 2005 - Aug 31, 2025
    Polarizable Force Field for Proteins and Lipids
    Role: Principal Investigator

    S10RR019216     (ROUX, BENOIT)Jun 1, 2004 - May 31, 2005
    High Performance Computer System for Molecular Modeling
    Role: Principal Investigator

    R01CA093577     (ROUX, BENOIT)Apr 1, 2002 - Jul 31, 2022
    Conformational Dynamics of Src-Kinases and Inhibition
    Role: Principal Investigator

    R01GM062342     (ROUX, BENOIT)Jan 1, 2001 - Feb 29, 2024
    Computational Studies of Ion Channels
    Role: Principal Investigator

    Collapse Bibliographic 
    Collapse selected publications
    Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Faculty can login to make corrections and additions.
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    PMC Citations indicate the number of times the publication was cited by articles in PubMed Central, and the Altmetric score represents citations in news articles and social media. (Note that publications are often cited in additional ways that are not shown here.) Fields are based on how the National Library of Medicine (NLM) classifies the publication's journal and might not represent the specific topic of the publication. Translation tags are based on the publication type and the MeSH terms NLM assigns to the publication. Some publications (especially newer ones and publications not in PubMed) might not yet be assigned Field or Translation tags.) Click a Field or Translation tag to filter the publications.
    1. Borowska MT, Boughter CT, Bunker JJ, Guthmiller JJ, Wilson PC, Roux B, Bendelac A, Adams EJ. Biochemical and biophysical characterization of natural polyreactivity in antibodies. Cell Rep. 2023 10 31; 42(10):113190. PMID: 37804505; PMCID: PMC10858392.
      Citations: 2     Fields:    
    2. Upp DM, Huang R, Li Y, Bultman MJ, Roux B, Lewis JC. Engineering Dirhodium Artificial Metalloenzymes for Diazo Coupling Cascade Reactions*. Angew Chem Int Ed Engl. 2021 10 25; 60(44):23672-23677. PMID: 34288306.
      Citations: 3     Fields:    
    3. Baudry J, Cournia Z, Parks JM, Petridis L, Roux B, Bondar AN. Editorial: Advances in computational molecular biophysics. Biochim Biophys Acta Gen Subj. 2021 06; 1865(6):129888. PMID: 33662454.
      Citations:    Fields:    Translation:Humans
    4. Boughter CT, Borowska MT, Guthmiller JJ, Bendelac A, Wilson PC, Roux B, Adams EJ. Biochemical patterns of antibody polyreactivity revealed through a bioinformatics-based analysis of CDR loops. Elife. 2020 11 10; 9. PMID: 33169668; PMCID: PMC7755423.
      Citations: 17     Fields:    Translation:HumansAnimalsCells
    5. Lin FY, Huang J, Pandey P, Rupakheti C, Li J, Roux BT, MacKerell AD. Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. J Chem Theory Comput. 2020 May 12; 16(5):3221-3239. PMID: 32282198; PMCID: PMC7306265.
      Citations: 27     Fields:    Translation:Cells
    6. Roux B. Calculating the Effect of Membrane Thickness on the Lifetime of the Gramicidin A Channel: A Landmark. Biophys J. 2019 11 19; 117(10):1779-1780. PMID: 31668331; PMCID: PMC7019011.
      Citations:    Fields:    Translation:Cells
    7. Hadjicharalambous MR, Roux BT, Csomor E, Feghali-Bostwick CA, Murray LA, Clarke DL, Lindsay MA. Long intergenic non-coding RNAs regulate human lung fibroblast function: Implications for idiopathic pulmonary fibrosis. Sci Rep. 2019 04 15; 9(1):6020. PMID: 30988425; PMCID: PMC6465406.
      Citations: 15     Fields:    Translation:HumansCells
    8. Hadjicharalambous MR, Roux BT, Feghali-Bostwick CA, Murray LA, Clarke DL, Lindsay MA. Long Non-coding RNAs Are Central Regulators of the IL-1ß-Induced Inflammatory Response in Normal and Idiopathic Pulmonary Lung Fibroblasts. Front Immunol. 2018; 9:2906. PMID: 30619270; PMCID: PMC6299252.
      Citations: 36     Fields:    Translation:HumansCells
    9. Loeffler HH, Bosisio S, Duarte Ramos Matos G, Suh D, Roux B, Mobley DL, Michel J. Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages. J Chem Theory Comput. 2018 Nov 13; 14(11):5567-5582. PMID: 30289712.
      Citations: 33     Fields:    
    10. Roux BT, Heward JA, Donnelly LE, Jones SW, Lindsay MA. Catalog of Differentially Expressed Long Non-Coding RNA following Activation of Human and Mouse Innate Immune Response. Front Immunol. 2017; 8:1038. PMID: 28900427; PMCID: PMC5581803.
      Citations: 29     Fields:    
    11. Hamann PD, Roux BT, Heward JA, Love S, McHugh NJ, Jones SW, Lindsay MA. Transcriptional profiling identifies differential expression of long non-coding RNAs in Jo-1 associated and inclusion body myositis. Sci Rep. 2017 08 14; 7(1):8024. PMID: 28808260; PMCID: PMC5556005.
      Citations: 17     Fields:    Translation:HumansCells
    12. Roux B. Ion channels and ion selectivity. Essays Biochem. 2017 05 09; 61(2):201-209. PMID: 28487397; PMCID: PMC5544903.
      Citations: 35     Fields:    Translation:Cells
    13. Sadati M, Ramezani-Dakhel H, Bu W, Sevgen E, Liang Z, Erol C, Rahimi M, Taheri Qazvini N, Lin B, Abbott NL, Roux BT, Schlossman ML, de Pablo JJ. Molecular Structure of Canonical Liquid Crystal Interfaces. J Am Chem Soc. 2017 03 15; 139(10):3841-3850. PMID: 28177227.
      Citations: 8     Fields:    
    14. Dang B, Shen R, Kubota T, Mandal K, Bezanilla F, Roux B, Kent SB. Inversion of the Side-Chain Stereochemistry of Indvidual Thr or Ile Residues in a Protein Molecule: Impact on the Folding, Stability, and Structure of the ShK Toxin. Angew Chem Int Ed Engl. 2017 03 13; 56(12):3324-3328. PMID: 28194851; PMCID: PMC5507063.
      Citations: 5     Fields:    Translation:Cells
    15. Roux BT, Lindsay MA, Heward JA. Knockdown of Nuclear-Located Enhancer RNAs and Long ncRNAs Using Locked Nucleic Acid GapmeRs. Methods Mol Biol. 2017; 1468:11-8. PMID: 27662866.
      Citations: 13     Fields:    Translation:HumansCells
    16. Pearson MJ, Philp AM, Heward JA, Roux BT, Walsh DA, Davis ET, Lindsay MA, Jones SW. Long Intergenic Noncoding RNAs Mediate the Human Chondrocyte Inflammatory Response and Are Differentially Expressed in Osteoarthritis Cartilage. Arthritis Rheumatol. 2016 Apr; 68(4):845-56. PMID: 27023358; PMCID: PMC4950001.
      Citations: 61     Fields:    Translation:HumansCells
    17. Schrack S, Hohl C, Schwack W, Niederer M, Roux B. Determination of cholesterol oxides by gas chromatography-flame ionization detection/mass selective detection and their occurence in lanolin-containing cosmetics and ointments. Int J Cosmet Sci. 2016 Feb; 38(1):93-9. PMID: 26206071.
      Citations:    Fields:    
    18. Ilott NE, Heward JA, Roux B, Tsitsiou E, Fenwick PS, Lenzi L, Goodhead I, Hertz-Fowler C, Heger A, Hall N, Donnelly LE, Sims D, Lindsay MA. Corrigendum: Long non-coding RNAs and enhancer RNAs regulate the lipopolysaccharide-induced inflammatory response in human monocytes. Nat Commun. 2015 Apr 09; 6:6814. PMID: 25855049; PMCID: PMC5784311.
      Citations: 12     Fields:    
    19. Martin E, Knapp S, Moebitz H, Varin T, Roux B, Meiler J, Berdini V, Baumann A, Vieth M, Engh RA. Perspective on computational and structural aspects of kinase discovery from IPK2014. Biochim Biophys Acta. 2015 Oct; 1854(10 Pt B):1595-604. PMID: 25861861; PMCID: PMC5105597.
      Citations: 2     Fields:    Translation:HumansCells
    20. Roux BT, Lindsay MA. LincRNA signatures in human lymphocytes. Nat Immunol. 2015 Mar; 16(3):220-2. PMID: 25689433.
      Citations: 5     Fields:    Translation:HumansCells
    21. Gaudet R, Roux B, Minor DL. Insights into the molecular foundations of electrical excitation. J Mol Biol. 2015 Jan 16; 427(1):1-2. PMID: 25542854; PMCID: PMC5544904.
      Citations:    Fields:    Translation:HumansAnimals
    22. Heward JA, Roux BT, Lindsay MA. Divergent signalling pathways regulate lipopolysaccharide-induced eRNA expression in human monocytic THP1 cells. FEBS Lett. 2015 Jan 30; 589(3):396-406. PMID: 25554418; PMCID: PMC4306547.
      Citations: 11     Fields:    Translation:HumansCells
    23. McCammon JA, Roux B, Voth G, Yang W. Special Issue on Free Energy. J Chem Theory Comput. 2014 Jul 08; 10(7):2631. PMID: 26586502.
      Citations: 2     Fields:    
    24. IIott NE, Heward JA, Roux B, Tsitsiou E, Fenwick PS, Lenzi L, Goodhead I, Hertz-Fowler C, Heger A, Hall N, Donnelly LE, Sims D, Lindsay MA. Long non-coding RNAs and enhancer RNAs regulate the lipopolysaccharide-induced inflammatory response in human monocytes. Nat Commun. 2014 Jun 09; 5:3979. PMID: 24909122; PMCID: PMC4061460.
      Citations: 153     Fields:    Translation:HumansCells
    25. Tempkin JO, Qi B, Saunders MG, Roux B, Dinner AR, Weare J. Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations. J Chem Phys. 2014 May 14; 140(18):184114. PMID: 24832260.
      Citations: 5     Fields:    
    26. Raghuraman H, Islam SM, Mukherjee S, Roux B, Perozo E. Dynamics transitions at the outer vestibule of the KcsA potassium channel during gating. Proc Natl Acad Sci U S A. 2014 Feb 04; 111(5):1831-6. PMID: 24429344; PMCID: PMC3918809.
      Citations: 29     Fields:    Translation:Cells
    27. Binkowski TA, Jiang W, Roux B, Anderson WF, Joachimiak A. Virtual high-throughput ligand screening. Methods Mol Biol. 2014; 1140:251-61. PMID: 24590723; PMCID: PMC4073479.
      Citations: 5     Fields:    Translation:HumansCells
    28. Islam SM, Roux B. 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. PMID: 23510121; PMCID: PMC3683991.
      Citations: 36     Fields:    Translation:Cells
    29. Wojtas-Niziurski W, Meng Y, Roux B, Bernèche S. Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions. J Chem Theory Comput. 2013 Apr 09; 9(4):1885-1895. PMID: 23814508; PMCID: PMC3694627.
      Citations: 36     Fields:    
    30. Weare J, Roux B. On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method. J Chem Phys. 2013 Feb 28; 138(8):084107. PMID: 23464140; PMCID: PMC3598863.
      Citations: 76     Fields:    Translation:Cells
    31. Luo Y, Jiang W, Yu H, MacKerell AD, Roux B. Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field. Faraday Discuss. 2013; 160:135-49; discussion 207-24. PMID: 23795497; PMCID: PMC3695446.
      Citations: 29     Fields:    
    32. Hyde HC, Sandtner W, Vargas E, Dagcan AT, Robertson JL, Roux B, Correa AM, Bezanilla F. Nano-positioning system for structural analysis of functional homomeric proteins in multiple conformations. Structure. 2012 Oct 10; 20(10):1629-40. PMID: 23063010; PMCID: PMC3633233.
      Citations: 8     Fields:    Translation:AnimalsCells
    33. Robertson JL, Palmer LG, Roux B. Multi-ion distributions in the cytoplasmic domain of inward rectifier potassium channels. Biophys J. 2012 Aug 08; 103(3):434-443. PMID: 22947859; PMCID: PMC3414900.
      Citations: 3     Fields:    Translation:Cells
    34. Roux B. Ion binding sites and their representations by reduced models. J Phys Chem B. 2012 Jun 14; 116(23):6966-79. PMID: 22494321; PMCID: PMC3718881.
      Citations: 2     Fields:    Translation:Cells
    35. Rowley CN, Roux B. The Solvation Structure of Na(+) and K(+) in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations. J Chem Theory Comput. 2012 Oct 09; 8(10):3526-35. PMID: 26593000.
      Citations: 33     Fields:    
    36. Sandtner W, Khalili-Araghi F, Roux B, Bezanilla F, Holmgren M, Egwolf B, Sánchez-Rodríguez JE. Ouabain binding site in a functioning Na+/K+ ATPase. J Biol Chem. 2011 Nov 04; 286(44):38177-38183. PMID: 21911500; PMCID: PMC3207469.
      Citations: 26     Fields:    Translation:AnimalsCells
    37. Roux B. Computational electrophysiology: the molecular dynamics of ion channel permeation and selectivity in atomistic detail. Biophys J. 2011 Aug 17; 101(4):755-6. PMID: 21843464; PMCID: PMC3175060.
      Citations: 4     Fields:    Translation:Cells
    38. Gajewski C, Dagcan A, Roux B, Deutsch C. Biogenesis of the pore architecture of a voltage-gated potassium channel. Proc Natl Acad Sci U S A. 2011 Feb 22; 108(8):3240-5. PMID: 21300900; PMCID: PMC3044366.
      Citations: 17     Fields:    Translation:Cells
    39. Dalmas O, Cuello LG, Jogini V, Cortes DM, Roux B, Perozo E. Structural dynamics of the magnesium-bound conformation of CorA in a lipid bilayer. Structure. 2010 Jul 14; 18(7):868-78. PMID: 20637423; PMCID: PMC2935691.
      Citations: 16     Fields:    Translation:Cells
    40. Yu H, Roux B. Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory. J Chem Phys. 2010 Jun 21; 132(23):234101. PMID: 20572683; PMCID: PMC2903185.
      Citations: 6     Fields:    
    41. Roux B. Exploring the ion selectivity properties of a large number of simplified binding site models. Biophys J. 2010 Jun 16; 98(12):2877-85. PMID: 20550900; PMCID: PMC2884259.
      Citations: 17     Fields:    Translation:Cells
    42. Roux B. Perspectives on: molecular dynamics and computational methods. J Gen Physiol. 2010 Jun; 135(6):547-8. PMID: 20513755; PMCID: PMC2888052.
      Citations: 4     Fields:    Translation:HumansAnimalsCells
    43. Lopes PE, Roux B, Mackerell AD. Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications. Theor Chem Acc. 2009 Sep; 124(1-2):11-28. PMID: 20577578; PMCID: PMC2888514.
      Citations: 91     
    44. Brooks BR, Brooks CL, Mackerell AD, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, Fischer S, Gao J, Hodoscek M, Im W, Kuczera K, Lazaridis T, Ma J, Ovchinnikov V, Paci E, Pastor RW, Post CB, Pu JZ, Schaefer M, Tidor B, Venable RM, Woodcock HL, Wu X, Yang W, York DM, Karplus M. CHARMM: the biomolecular simulation program. J Comput Chem. 2009 Jul 30; 30(10):1545-614. PMID: 19444816; PMCID: PMC2810661.
      Citations: 3059     Fields:    
    45. Numano R, Szobota S, Lau AY, Gorostiza P, Volgraf M, Roux B, Trauner D, Isacoff EY. Nanosculpting reversed wavelength sensitivity into a photoswitchable iGluR. Proc Natl Acad Sci U S A. 2009 Apr 21; 106(16):6814-9. PMID: 19342491; PMCID: PMC2672514.
      Citations: 35     Fields:    Translation:HumansAnimalsCells
    46. Sezer D, Freed JH, Roux B. Using Markov models to simulate electron spin resonance spectra from molecular dynamics trajectories. J Phys Chem B. 2008 Sep 04; 112(35):11014-27. PMID: 18698714; PMCID: PMC2562300.
      Citations: 20     Fields:    Translation:Cells
    47. Roux B. The membrane potential and its representation by a constant electric field in computer simulations. Biophys J. 2008 Nov 01; 95(9):4205-16. PMID: 18641071; PMCID: PMC2567939.
      Citations: 98     Fields:    
    48. Merker S, Roux B, Zajac JM, Mollereau C, Moulédous L, Neasta J. Neuropeptide FF-sensitive confinement of mu opioid receptor does not involve lipid rafts in SH-SY5Y cells. Biochem Biophys Res Commun. 2008 Aug 15; 373(1):80-4. PMID: 18544342.
      Citations: 8     Fields:    Translation:HumansCells
    49. Roux B. Lonely arginine seeks friendly environment. J Gen Physiol. 2007 Aug; 130(2):233-6. PMID: 17635960; PMCID: PMC2151630.
      Citations: 19     Fields:    Translation:HumansAnimalsCells
    50. Roux B. Extracellular blockade of potassium channels by TEA+: the tip of the iceberg? J Gen Physiol. 2006 Dec; 128(6):635-6. PMID: 17130517; PMCID: PMC2151599.
      Citations: 2     Fields:    Translation:Cells
    51. Roux B. Dissecting the coupling between the voltage sensor and pore domains. Neuron. 2006 Nov 22; 52(4):568-9. PMID: 17114039.
      Citations: 5     Fields:    Translation:HumansAnimalsCells
    52. Allen TW, Andersen OS, Roux B. Molecular dynamics - potential of mean force calculations as a tool for understanding ion permeation and selectivity in narrow channels. Biophys Chem. 2006 Dec 01; 124(3):251-67. PMID: 16781050.
      Citations: 69     Fields:    
    53. Allen TW, Andersen OS, Roux B. Ion permeation through a narrow channel: using gramicidin to ascertain all-atom molecular dynamics potential of mean force methodology and biomolecular force fields. Biophys J. 2006 May 15; 90(10):3447-68. PMID: 16500984; PMCID: PMC1440729.
      Citations: 54     Fields:    Translation:Cells
    54. Allen TW, Andersen OS, Roux B. On the importance of atomic fluctuations, protein flexibility, and solvent in ion permeation. J Gen Physiol. 2004 Dec; 124(6):679-90. PMID: 15572347; PMCID: PMC2234034.
      Citations: 64     Fields:    Translation:Cells
    55. Roux B, Schulten K. Computational studies of membrane channels. Structure. 2004 Aug; 12(8):1343-51. PMID: 15296727.
      Citations: 51     Fields:    Translation:HumansAnimalsCells
    56. Morandat S, Roux B, Bortolato M, Ronzon F. Insertion of a glycosylphosphatidylinositol-anchored enzyme into liposomes. J Membr Biol. 2004 Feb 01; 197(3):169-77. PMID: 15042348.
      Citations: 3     Fields:    Translation:Cells
    57. Allen TW, Andersen OS, Roux B. Structure of gramicidin a in a lipid bilayer environment determined using molecular dynamics simulations and solid-state NMR data. J Am Chem Soc. 2003 Aug 13; 125(32):9868-77. PMID: 12904055.
      Citations: 60     Fields:    Translation:Cells
    58. Lin MC, Bannister JP, Silverman WR, Mock AF, Roux B, Papazian DM, Lainé M. Atomic proximity between S4 segment and pore domain in Shaker potassium channels. Neuron. 2003 Jul 31; 39(3):467-81. PMID: 12895421.
      Citations: 89     Fields:    Translation:AnimalsCells
    59. Bortolato M, Roux B, Morandat S. Role of GPI-anchored enzyme in liposome detergent-resistance. J Membr Biol. 2003 Feb 01; 191(3):215-21. PMID: 12571756.
      Citations: 3     Fields:    Translation:AnimalsCells
    60. Yang L, Beard W, Wilson S, Roux B, Broyde S, Schlick T. Local deformations revealed by dynamics simulations of DNA polymerase Beta with DNA mismatches at the primer terminus. J Mol Biol. 2002 Aug 16; 321(3):459-78. PMID: 12162959.
      Citations: 25     Fields:    Translation:Cells
    61. Garneau L, Banderali U, Hobeila F, Roux B, Parent L, Simoes M, Klein H, Sauvé R. Cysteine mutagenesis and computer modeling of the S6 region of an intermediate conductance IKCa channel. J Gen Physiol. 2002 Jul; 120(1):99-116. PMID: 12084779; PMCID: PMC2311397.
      Citations: 7     Fields:    Translation:HumansAnimalsCells
    62. Philippsen A, Im W, Engel A, Schirmer T, Roux B, Müller DJ. Imaging the electrostatic potential of transmembrane channels: atomic probe microscopy of OmpF porin. Biophys J. 2002 Mar; 82(3):1667-76. PMID: 11867478; PMCID: PMC1301964.
      Citations: 12     Fields:    Translation:Cells
    63. Roux B. What can be deduced about the structure of Shaker from available data? Novartis Found Symp. 2002; 245:84-101; discussion 101-8, 165-8. PMID: 12027017.
      Citations: 3     Fields:    Translation:AnimalsCells
    64. Roux B, Roux B. Energetics of ion conduction through the K+ channel. Nature. 2001 Nov 01; 414(6859):73-7. PMID: 11689945.
      Citations: 259     Fields:    Translation:Cells
    65. Crouzy S, Roux B, Crouzy S, Roux B. Extracellular blockade of K(+) channels by TEA: results from molecular dynamics simulations of the KcsA channel. J Gen Physiol. 2001 Aug; 118(2):207-18. PMID: 11479347; PMCID: PMC2233828.
      Citations: 21     Fields:    Translation:Cells
    66. Zuckermann MJ, Roux B, Lagüe P. Lipid-mediated interactions between intrinsic membrane proteins: dependence on protein size and lipid composition. Biophys J. 2001 Jul; 81(1):276-84. PMID: 11423413; PMCID: PMC1301510.
      Citations: 23     Fields:    
    67. Young MA, Gonfloni S, Superti-Furga G, Roux B, Kuriyan J. Dynamic coupling between the SH2 and SH3 domains of c-Src and Hck underlies their inactivation by C-terminal tyrosine phosphorylation. Cell. 2001 Apr 06; 105(1):115-26. PMID: 11301007.
      Citations: 154     Fields:    Translation:AnimalsCells
    68. Schumaker MF, Roux B, Pomès R. Framework model for single proton conduction through gramicidin. Biophys J. 2001 Jan; 80(1):12-30. PMID: 11159380; PMCID: PMC1301211.
      Citations: 9     Fields:    Translation:Cells
    69. Zuckermann MJ, Roux B, Lagüe P. Lipid-mediated interactions between intrinsic membrane proteins: a theoretical study based on integral equations. Biophys J. 2000 Dec; 79(6):2867-79. PMID: 11106595; PMCID: PMC1301166.
      Citations: 17     Fields:    Translation:Cells
    70. Schumaker MF, Roux B, Pomès R. A combined molecular dynamics and diffusion model of single proton conduction through gramicidin. Biophys J. 2000 Dec; 79(6):2840-57. PMID: 11106593; PMCID: PMC1301164.
      Citations: 23     Fields:    Translation:Cells
    71. Roux B, Im W, Bernèche S. Ion channels, permeation, and electrostatics: insight into the function of KcsA. Biochemistry. 2000 Nov 07; 39(44):13295-306. PMID: 11063565.
      Citations: 57     Fields:    Translation:Cells
    72. Seefeld S, Roux B, Im W. A Grand Canonical Monte Carlo-Brownian dynamics algorithm for simulating ion channels. Biophys J. 2000 Aug; 79(2):788-801. PMID: 10920012; PMCID: PMC1300978.
      Citations: 66     Fields:    Translation:Cells
    73. Roux B, Bernèche S. Molecular dynamics of the KcsA K(+) channel in a bilayer membrane. Biophys J. 2000 Jun; 78(6):2900-17. PMID: 10827971; PMCID: PMC1300876.
      Citations: 119     Fields:    Translation:Cells
    74. Nina M, Roux B, Bernèche S. Anchoring of a monotopic membrane protein: the binding of prostaglandin H2 synthase-1 to the surface of a phospholipid bilayer. Eur Biophys J. 2000; 29(6):439-54. PMID: 11081405.
      Citations: 17     Fields:    Translation:Cells
    75. Roux B. Proton wires are different. Biophys J. 1999 Nov; 77(5):2331-2. PMID: 10545337; PMCID: PMC1300511.
      Citations:    Fields:    
    76. Besson F, Roux B, Bortolato M. Role of metal ions on the secondary and quaternary structure of alkaline phosphatase from bovine intestinal mucosa. Proteins. 1999 Nov 01; 37(2):310-8. PMID: 10584076.
      Citations: 8     Fields:    Translation:AnimalsCells
    77. Roux B. Theories of ion permeation: a chaser. J Gen Physiol. 1999 Oct; 114(4):605-8. PMID: 10577028; PMCID: PMC2229467.
      Citations: 2     Fields:    Translation:Cells
    78. Besson F, Gelhausen M, Chierici S, Roux B, Bonnin S. A FTIR spectroscopy evidence of the interactions between wheat germ agglutinin and N-acetylglucosamine residues. FEBS Lett. 1999 Aug 13; 456(3):361-4. PMID: 10462044.
      Citations: 2     Fields:    Translation:Cells
    79. MacKinnon R, Roux B. The cavity and pore helices in the KcsA K+ channel: electrostatic stabilization of monovalent cations. Science. 1999 Jul 02; 285(5424):100-2. PMID: 10390357.
      Citations: 125     Fields:    Translation:Cells
    80. Roux B. Statistical mechanical equilibrium theory of selective ion channels. Biophys J. 1999 Jul; 77(1):139-53. PMID: 10388746; PMCID: PMC1300318.
      Citations: 41     Fields:    
    81. Im W, Roux B, Nina M. Optimized atomic radii for protein continuum electrostatics solvation forces. Biophys Chem. 1999 Apr 05; 78(1-2):89-96. PMID: 17030305.
      Citations: 45     Fields:    
    82. Simonson T, Roux B. Implicit solvent models. Biophys Chem. 1999 Apr 05; 78(1-2):1-20. PMID: 17030302.
      Citations: 210     Fields:    
    83. Crouzy S, Roux B, Smith JC, Baudry J. Simulation analysis of the retinal conformational equilibrium in dark-adapted bacteriorhodopsin. Biophys J. 1999 Apr; 76(4):1909-17. PMID: 10096888; PMCID: PMC1300166.
      Citations: 6     Fields:    Translation:Cells
    84. Woolf TB, Roux B. The binding site of sodium in the gramicidin A channel. Novartis Found Symp. 1999; 225:113-24; discussion 124-7. PMID: 10472051.
      Citations: 1     Fields:    Translation:Cells
    85. Roux B, Marchand S. Molecular dynamics study of calbindin D9k in the apo and singly and doubly calcium-loaded states. Proteins. 1998 Nov 01; 33(2):265-84. PMID: 9779793.
      Citations: 26     Fields:    Translation:Cells
    86. Nina M, Roux B, Bernèche S. Molecular dynamics simulation of melittin in a dimyristoylphosphatidylcholine bilayer membrane. Biophys J. 1998 Oct; 75(4):1603-18. PMID: 9746504; PMCID: PMC1299834.
      Citations: 69     Fields:    Translation:Cells
    87. Roux B, Pomès R. Free energy profiles for H+ conduction along hydrogen-bonded chains of water molecules. Biophys J. 1998 Jul; 75(1):33-40. PMID: 9649365; PMCID: PMC1299677.
      Citations: 52     Fields:    Translation:Cells
    88. Roux B. Molecular dynamics simulations of ion channels: how far have we gone and where are we heading? Biophys J. 1998 Jun; 74(6):2744-5. PMID: 9635728; PMCID: PMC1299615.
      Citations: 3     Fields:    Translation:Cells
    89. Bashford D, Bellott M, Dunbrack RL, Evanseck JD, Field MJ, Fischer S, Gao J, Guo H, Ha S, Joseph-McCarthy D, Kuchnir L, Kuczera K, Lau FT, Mattos C, Michnick S, Ngo T, Nguyen DT, Prodhom B, Reiher WE, Roux B, Schlenkrich M, Smith JC, Stote R, Straub J, Watanabe M, Yin D, Karplus M, MacKerell AD, Wiórkiewicz-Kuczera J. All-atom empirical potential for molecular modeling and dynamics studies of proteins. J Phys Chem B. 1998 Apr 30; 102(18):3586-616. PMID: 24889800.
      Citations: 4310     Fields:    
    90. Zuckermann MJ, Roux B, Lagüe P. Protein inclusion in lipid membranes: a theory based on the hypernetted chain integral equation. Faraday Discuss. 1998; (111):165-72; discussion 225-46. PMID: 10822607.
      Citations: 12     Fields:    Translation:Cells
    91. Ketchem R, Roux B, Cross T. High-resolution polypeptide structure in a lamellar phase lipid environment from solid state NMR derived orientational constraints. Structure. 1997 Dec 15; 5(12):1655-69. PMID: 9438865.
      Citations: 99     Fields:    Translation:Cells
    92. Davis JH, Woolf TB, Roux B, Belohorcová K. Structure and dynamics of an amphiphilic peptide in a lipid bilayer: a molecular dynamics study. Biophys J. 1997 Dec; 73(6):3039-55. PMID: 9414218; PMCID: PMC1181209.
      Citations: 18     Fields:    Translation:Cells
    93. Roux B. Influence of the membrane potential on the free energy of an intrinsic protein. Biophys J. 1997 Dec; 73(6):2980-9. PMID: 9414213; PMCID: PMC1181204.
      Citations: 85     Fields:    
    94. Mohanty D, Elber R, Thirumalai D, Beglov D, Roux B. Kinetics of peptide folding: computer simulations of SYPFDV and peptide variants in water. J Mol Biol. 1997 Sep 26; 272(3):423-42. PMID: 9325101.
      Citations: 11     Fields:    Translation:Cells
    95. Briolay A, Roux B, Nosjean O. Mammalian GPI proteins: sorting, membrane residence and functions. Biochim Biophys Acta. 1997 Sep 08; 1331(2):153-86. PMID: 9325440.
      Citations: 44     Fields:    Translation:HumansAnimalsCells
    96. Roux B, Woolf TB. The binding site of sodium in the gramicidin A channel: comparison of molecular dynamics with solid-state NMR data. Biophys J. 1997 May; 72(5):1930-45. PMID: 9129798; PMCID: PMC1184390.
      Citations: 28     Fields:    Translation:Cells
    97. Petrescu AJ, Receveur V, Calmettes P, Durand D, Desmadril M, Roux B, Smith JC. Small-angle neutron scattering by a strongly denatured protein: analysis using random polymer theory. Biophys J. 1997 Jan; 72(1):335-42. PMID: 8994618; PMCID: PMC1184322.
      Citations: 3     Fields:    Translation:Cells
    98. Roux B. Valence selectivity of the gramicidin channel: a molecular dynamics free energy perturbation study. Biophys J. 1996 Dec; 71(6):3177-85. PMID: 8968588; PMCID: PMC1233806.
      Citations: 26     Fields:    Translation:Cells
    99. Roux B. Commentary: surface tension of biomembranes. Biophys J. 1996 Sep; 71(3):1346-7. PMID: 8874008; PMCID: PMC1233601.
      Citations: 10     Fields:    
    100. Nina M, Smith JC, Roux B, Pomès R. Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study. Biophys J. 1996 Aug; 71(2):670-81. PMID: 8842206; PMCID: PMC1233524.
      Citations: 78     Fields:    Translation:Cells
    101. Roux B, Pomès R. Structure and dynamics of a proton wire: a theoretical study of H+ translocation along the single-file water chain in the gramicidin A channel. Biophys J. 1996 Jul; 71(1):19-39. PMID: 8804586; PMCID: PMC1233454.
      Citations: 74     Fields:    Translation:Cells
    102. Roux B, Woolf TB. Structure, energetics, and dynamics of lipid-protein interactions: A molecular dynamics study of the gramicidin A channel in a DMPC bilayer. Proteins. 1996 Jan; 24(1):92-114. PMID: 8628736.
      Citations: 110     Fields:    Translation:Cells
    103. Nosjean O, Buchet R, Roux B, de La Fournière L. Thermal and pH stabilities of alkaline phosphatase from bovine intestinal mucosa: a FTIR study. Biochim Biophys Acta. 1995 Apr 27; 1248(2):186-92. PMID: 7748901.
      Citations: 5     Fields:    Translation:AnimalsCells
    104. Prod'hom B, Karplus M, Roux B. Ion transport in the gramicidin channel: molecular dynamics study of single and double occupancy. Biophys J. 1995 Mar; 68(3):876-92. PMID: 7538804; PMCID: PMC1281812.
      Citations: 32     Fields:    Translation:Cells
    105. Roux B, Smith JC, Nina M. Functional interactions in bacteriorhodopsin: a theoretical analysis of retinal hydrogen bonding with water. Biophys J. 1995 Jan; 68(1):25-39. PMID: 7711248; PMCID: PMC1281657.
      Citations: 31     Fields:    Translation:Cells
    106. Roux B, Woolf TB. Molecular dynamics simulation of the gramicidin channel in a phospholipid bilayer. Proc Natl Acad Sci U S A. 1994 Nov 22; 91(24):11631-5. PMID: 7526400; PMCID: PMC45285.
      Citations: 100     Fields:    Translation:Cells
    107. Crouzy S, Woolf TB, Roux B. A molecular dynamics study of gating in dioxolane-linked gramicidin A channels. Biophys J. 1994 Oct; 67(4):1370-86. PMID: 7529578; PMCID: PMC1225501.
      Citations: 26     Fields:    Translation:Cells
    108. Rousset B, Roux B, Briolay A. Nuclear proteins interacting with DNA and tubulin. Study of the interaction of the High Mobility Group protein 1 with tubulin. Biochim Biophys Acta. 1994 Sep 13; 1219(1):39-46. PMID: 8086476.
      Citations: 2     Fields:    Translation:AnimalsCells
    109. Karplus M, Roux B. Molecular dynamics simulations of the gramicidin channel. Annu Rev Biophys Biomol Struct. 1994; 23:731-61. PMID: 7522667.
      Citations: 59     Fields:    Translation:Cells
    110. Ferrand M, Zaccai G, Nina M, Smith JC, Etchebest C, Roux B. Structure and dynamics of bacteriorhodopsin. Comparison of simulation and experiment. FEBS Lett. 1993 Aug 02; 327(3):256-60. PMID: 8348952.
      Citations: 5     Fields:    Translation:Cells
    111. Roux B, Smith JC, Thomas A. Computer simulations of the flexibility of a series of synthetic cyclic peptide analogues. Biopolymers. 1993 Aug; 33(8):1249-70. PMID: 8364158.
      Citations:    Fields:    Translation:Cells
    112. Roux B, Durand D, Desmadril M, Smith JC, Calmettes P. Configurational distribution of denatured phosphoglycerate kinase. J Mol Biol. 1993 Jun 05; 231(3):840-8. PMID: 8515454.
      Citations: 5     Fields:    Translation:Cells
    113. Roux B, Walsh CT. p-Aminobenzoate synthesis in Escherichia coli: mutational analysis of three conserved amino acid residues of the amidotransferase PabA. Biochemistry. 1993 Apr 13; 32(14):3763-8. PMID: 8096767.
      Citations: 5     Fields:    Translation:Cells
    114. Chassot S, Lambert V, Kay A, Godinot C, Roux B, Trepo C, Cova L. Fine mapping of neutralization epitopes on duck hepatitis B virus (DHBV) pre-S protein using monoclonal antibodies and overlapping peptides. Virology. 1993 Jan; 192(1):217-23. PMID: 7685963.
      Citations: 12     Fields:    Translation:AnimalsCells
    115. Roux B, Walsh CT. p-aminobenzoate synthesis in Escherichia coli: kinetic and mechanistic characterization of the amidotransferase PabA. Biochemistry. 1992 Aug 04; 31(30):6904-10. PMID: 1637823.
      Citations: 10     Fields:    Translation:Cells
    116. Mallet L, Denoroy L, Roux B, Baubichon-Cortay H. Histone H1a subtype presents structural differences compared to other histone H1 subtypes. Evidence for a specific motif in the C-terminal domain. Biochim Biophys Acta. 1992 Jul 31; 1122(2):167-77. PMID: 1643090.
      Citations: 3     Fields:    Translation:AnimalsCells
    117. Di Pietro A, Roux B, Gautheron DC, Divita G. Differential nucleotide binding to catalytic and noncatalytic sites and related conformational changes involving alpha/beta-subunit interactions as monitored by sensitive intrinsic fluorescence in Schizosaccharomyces pombe mitochondrial F1. Biochemistry. 1992 Jun 30; 31(25):5791-8. PMID: 1319203.
      Citations: 2     Fields:    Translation:AnimalsCells
    118. Roux B, Karplus M. Ion transport in a model gramicidin channel. Structure and thermodynamics. Biophys J. 1991 May; 59(5):961-81. PMID: 1714305; PMCID: PMC1281331.
      Citations: 83     Fields:    Translation:Cells
    119. Di Pietro A, Roux B, Gautheron DC, Divita G, Deléage G. Intrinsic tryptophan fluorescence of Schizosaccharomyces pombe mitochondrial F1-ATPase. A powerful probe for phosphate and nucleotide interactions. Biochemistry. 1991 Apr 02; 30(13):3256-62. PMID: 1826214.
      Citations: 4     Fields:    Translation:AnimalsCells
    120. Roux B, Ernst RR, Brüschweiler R. The structure of gramicidin A in dimethylsulfoxide/acetone. Eur J Biochem. 1990 Nov 26; 194(1):57-60. PMID: 1701388.
      Citations: 3     Fields:    Translation:Cells
    121. Julliard JH, Roux B, Tchouatcha-Tchouassom JC. Isolation and characterisation of five histone H1 subtypes from adult rat liver. Biochim Biophys Acta. 1989 Nov 02; 1009(2):121-8. PMID: 2679880.
      Citations: 2     Fields:    Translation:AnimalsCells
    122. Colorio S, Cretin F, Deleage G, Roux B, Godinot C, Inçaurgarat B. Epitope of OSCP oligomycin sensitivity conferring protein exposed at the surface of the mitochondrial ATPase-ATPsynthase complex. Biochimie. 1989 Aug; 71(8):917-29. PMID: 2478197.
      Citations:    Fields:    Translation:AnimalsCells
    123. Clerc FF, Roux B, Gautheron DC, Deléage G. ANTHEPROT: a package for protein sequence analysis using a microcomputer. Comput Appl Biosci. 1988 Aug; 4(3):351-6. PMID: 3416197.
      Citations: 9     Fields:    Translation:Cells
    124. Roux B, Karplus M. The normal modes of the gramicidin-A dimer channel. Biophys J. 1988 Mar; 53(3):297-309. PMID: 2450595; PMCID: PMC1330198.
      Citations: 23     Fields:    Translation:Cells
    125. Gneno R, Azzar G, Got R, Roux B. Temperature and external electric field influence in membrane permeability of Babesia infected erythrocytes. Int J Biochem. 1987; 19(11):1069-73. PMID: 3428479.
      Citations: 1     Fields:    Translation:AnimalsCells
    126. Mithieux G, Roux B, Rousset B. Tubulin-chromatin interactions: evidence for tubulin-binding sites on chromatin and isolated oligonucleosomes. Biochim Biophys Acta. 1986 Aug 29; 888(1):49-61. PMID: 3741889.
      Citations: 2     Fields:    Translation:AnimalsCells
    127. Vidal H, Roux B, Riou JP. Phosphorylation- and ligand-induced conformational changes of rat liver fructose-1,6-bisphosphatase. Arch Biochem Biophys. 1986 Aug 01; 248(2):604-11. PMID: 3017215.
      Citations:    Fields:    Translation:AnimalsCells
    128. Marion C, Martinage A, Tirard A, Roux B, Daune M, Mazen A. Histone phosphorylation in native chromatin induces local structural changes as probed by electric birefringence. J Mol Biol. 1985 Nov 20; 186(2):367-79. PMID: 4087298.
      Citations: 4     Fields:    Translation:AnimalsCells
    129. Niveleau A, Roux B, Adouard V, Dante R, Revet B, Delain E. Antibodies to Z DNA stabilized with polyarginine. FEBS Lett. 1985 Oct 21; 191(1):67-71. PMID: 4054305.
      Citations:    Fields:    Translation:AnimalsCells
    130. Mithieux G, Chauvin F, Roux B, Rousset B. Association states of tubulin in the presence and absence of microtubule-associated proteins. Analysis by electric birefringence. Biophys Chem. 1985 Oct; 22(4):307-16. PMID: 4063455.
      Citations: 1     Fields:    Translation:Animals
    131. Roux B, Sauvé R. A general solution to the time interval omission problem applied to single channel analysis. Biophys J. 1985 Jul; 48(1):149-58. PMID: 2410047; PMCID: PMC1329385.
      Citations: 67     Fields:    
    132. Marion C, Hesse-Bezot C, Bezot P, Marion MJ, Roux B, Bernengo JC. The effect of histone H1 on the compaction of oligonucleosomes. A quasielastic light scattering study. Biophys Chem. 1985 Jun; 22(1-2):53-64. PMID: 4027333.
      Citations: 2     Fields:    Translation:AnimalsCells
    133. Roux B, Marion C, Mithieux G. Structural properties of barley nucleosomes. Biophys Chem. 1984 Aug; 20(1-2):111-9. PMID: 17005150.
      Citations:    Fields:    
    134. Roche J, Marion C, Gorka C, Roux B, Lawrence JJ. Electric birefringence of chromatin reconstituted with various histone H1 subfractions. Biochem Biophys Res Commun. 1984 Jun 15; 121(2):530-7. PMID: 6732823.
      Citations: 1     Fields:    Translation:AnimalsCells
    135. Marion C, Roux B, Pallotta L, Coulet PR. Study of chromatin organization with trypsin immobilized on collagen membranes. Biochem Biophys Res Commun. 1983 Aug 12; 114(3):1169-75. PMID: 6615512.
      Citations: 6     Fields:    Translation:AnimalsCells
    136. Marion C, Roux B, Coulet PR. Role of histones H1 and H3 in the maintenance of chromatin in a compact conformation. Study with an immobilized enzyme. FEBS Lett. 1983 Jul 04; 157(2):317-21. PMID: 6862027.
      Citations: 8     Fields:    Translation:AnimalsCells
    137. Roux B, Cassoly R. Differences in the electric birefringence of spectrin dimers and tetramers as shown by the fast reversing electric pulse method. Biophys Chem. 1982 Nov; 16(3):193-8. PMID: 7171714.
      Citations:    Fields:    Translation:Humans
    138. Marion C, Pallotta L, Roux B. Effect of digestion with trypsin on chromatin structure. Biochem Biophys Res Commun. 1982 Oct 29; 108(4):1551-8. PMID: 7181905.
      Citations:    Fields:    Translation:AnimalsCells
    139. Marion C, Roux B. Flexibility of nucleosomal DNA. Biochem Biophys Res Commun. 1980 Jul 16; 95(1):27-33. PMID: 7417255.
      Citations:    Fields:    Translation:AnimalsCells
    140. Marion C, Roux B. Influence of histone H1 on chromatin structure. Biochem Biophys Res Commun. 1980 May 30; 94(2):535-41. PMID: 7396916.
      Citations: 1     Fields:    Translation:AnimalsCells
    141. Bernengo JC, Herbage D, Marion C, Roux B, Bernengo JC, Herbage D, Marion C, Roux B. Intermolecular interaction studies on native and enzyme-treated acid-soluble collagen. Biochim Biophys Acta. 1978 Feb 15; 532(2):305-14. PMID: 341988.
      Citations:    Fields:    Translation:AnimalsCells
    142. Brenna O, Roux B, Pietta PG, Pace M. Phenol-containing adsorbents for the affinity chromatography purification of some NAD(H)-dependent dehydrogenases. FEBS Lett. 1977 Apr 15; 76(2):246-9. PMID: 862905.
      Citations:    Fields:    Translation:HumansAnimalsCells
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