Papers authored by Roux B

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JNJ-26481585, a novel "second-generation" oral histone deacetylase inhibitor, shows broad-spectrum preclinical antitumoral activity.
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Arts J, King P, Mariën A, Floren W, Beliën A, Janssen L, Pilatte I, Roux B, Decrane L, Gilissen R, Hickson I, Vreys V, Cox E, Bol K, Talloen W, Goris I, 
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Clinical cancer research : an official journal of the American Association for Cancer Research 15(22):6841-51, 2009 Nov 15 - Who cited this? | PubMed ID: 19861438 | Fulltext
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On the utilization of energy minimization to the study of ion selectivity.
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Yu H and Roux B
Biophysical journal 97(8):L15-7, 2009 Oct 21 - Who cited this? | PubMed ID: 19843443 | Fulltext
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Structure and electrostatic property of cytoplasmic domain of ZntB transporter.
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Tan K, Sather A, Robertson JL, Moy S, Roux B, and Joachimiak A
Protein science : a publication of the Protein Society 18(10):2043-52, 2009 Oct - Who cited this? | PubMed ID: 19653298 | Fulltext
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Atomistic view of the conformational activation of Src kinase using the string method with swarms-of-trajectories.
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Gan W, Yang S, and Roux B
Biophysical journal 97(4):L8-L10, 2009 Aug 19 - Who cited this? | PubMed ID: 19686639 | Fulltext
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CHARMM: The biomolecular simulation program.
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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, 
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Journal of computational chemistry 30(10):1545-614, 2009 Jul 30 - Who cited this? | PubMed ID: 19444816 | Fulltext
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Molecular dynamics study of a polymeric reverse osmosis membrane.
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Harder E, Walters DE, Bodnar YD, Faibish RS, and Roux B
The journal of physical chemistry. B 113(30):10177-82, 2009 Jul 30 - Who cited this? | PubMed ID: 19586002 | Fulltext
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Hydration number, topological control, and ion selectivity.
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Yu H, Noskov SY, and Roux B
The journal of physical chemistry. B 113(25):8725-30, 2009 Jun 25 - Who cited this? | PubMed ID: 19489546 | Fulltext
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A rapid coarse residue-based computational method for x-ray solution scattering characterization of protein folds and multiple conformational states of large protein complexes.
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Yang S, Park S, Makowski L, and Roux B
Biophysical journal 96(11):4449-63, 2009 Jun 3 - Who cited this? | PubMed ID: 19486669 | Fulltext
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Force field bias in protein folding simulations.
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Freddolino PL, Park S, Roux B, and Schulten K
Biophysical journal 96(9):3772-80, 2009 May 6 - Who cited this? | PubMed ID: 19413983 | Fulltext
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Nanosculpting reversed wavelength sensitivity into a photoswitchable iGluR.
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Numano R, Szobota S, Lau AY, Gorostiza P, Volgraf M, Roux B, Trauner D, and Isacoff EY
Proceedings of the National Academy of Sciences of the United States of America 106(16):6814-9, 2009 Apr 21 - Who cited this? | PubMed ID: 19342491 | Fulltext
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Simulated x-ray scattering of protein solutions using explicit-solvent models.
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Park S, Bardhan JP, Roux B, and Makowski L
The Journal of chemical physics 130(13):134114, 2009 Apr 7 - Who cited this? | PubMed ID: 19355724 | Fulltext
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Mapping the conformational transition in Src activation by cumulating the information from multiple molecular dynamics trajectories.
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Yang S, Banavali NK, and Roux B
Proceedings of the National Academy of Sciences of the United States of America 106(10):3776-81, 2009 Mar 10 - Who cited this? | PubMed ID: 19225111 | Fulltext
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Computations of standard binding free energies with molecular dynamics simulations.
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Deng Y and Roux B
The journal of physical chemistry. B 113(8):2234-46, 2009 Feb 26 - Who cited this? | PubMed ID: 19146384 | Fulltext
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Multifrequency electron spin resonance spectra of a spin-labeled protein calculated from molecular dynamics simulations.
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Sezer D, Freed JH, and Roux B
Journal of the American Chemical Society 131(7):2597-605, 2009 Feb 25 - Who cited this? | PubMed ID: 19191603 | Fulltext
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On the origin of the electrostatic potential difference at a liquid-vacuum interface.
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Harder E and Roux B
The Journal of chemical physics 129(23):234706, 2008 Dec 21 - Who cited this? | PubMed ID: 19102551 | Fulltext
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Long-pore Electrostatics in Inward-rectifier Potassium Channels.
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Robertson JL, Palmer LG, and Roux B
The Journal of general physiology 132(6):613-32, 2008 Dec - Who cited this? | PubMed ID: 19001143 | Fulltext
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The membrane potential and its representation by a constant electric field in computer simulations.
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Roux B
Biophysical journal 95(9):4205-16, 2008 Nov 1 - Who cited this? | PubMed ID: 18641071 | Fulltext
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Computing conformational free energy by deactivated morphing.
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Park S, Lau AY, and Roux B
The Journal of chemical physics 129(13):134102, 2008 Oct 7 - Who cited this? | PubMed ID: 19045073 | Fulltext
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Binding specificity of SH2 domains: Insight from free energy simulations.
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Gan W and Roux B
Proteins, 2008 Sep 2 - Who cited this? | PubMed ID: 18767163 | Fulltext
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Neuropeptide FF-sensitive confinement of mu opioid receptor does not involve lipid rafts in SH-SY5Y cells.
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Moulédous L, Merker S, Neasta J, Roux B, Zajac JM, and Mollereau C
Biochemical and biophysical research communications 373(1):80-4, 2008 Aug 15 - Who cited this? | PubMed ID: 18544342 | Fulltext
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Building Markov state models along pathways to determine free energies and rates of transitions.
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Pan AC and Roux B
The Journal of chemical physics 129(6):064107, 2008 Aug 14 - Who cited this? | PubMed ID: 18715051 | Fulltext
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Using Markov Models to Simulate Electron Spin Resonance Spectra from Molecular Dynamics Trajectories.
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Sezer D, Freed JH, and Roux B
The journal of physical chemistry. B, 2008 Aug 12 - Who cited this? | PubMed ID: 18698714 | Fulltext
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Structural refinement of membrane proteins by restrained molecular dynamics and solvent accessibility data.
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Sompornpisut P, Roux B, and Perozo E
Biophysical journal, 2008 Aug 1 - Who cited this? | PubMed ID: 18676641 | Fulltext
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Flexibility and charge asymmetry in the activation loop of Src tyrosine kinases.
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Banavali NK and Roux B
Proteins, 2008 Jul 11 - Who cited this? | PubMed ID: 18623061 | Fulltext
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PBEQ-Solver for online visualization of electrostatic potential of biomolecules.
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Jo S, Vargyas M, Vasko-Szedlar J, Roux B, and Im W
Nucleic acids research 36(Web Server issue), 2008 Jul 1 - Who cited this? | PubMed ID: 18508808 | Fulltext
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Comment on "Free energy simulations of single and double ion occupancy in gramicidin A" [J. Chem. Phys. 126, 105103 (2007)].
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Roux B, Andersen OS, and Allen TW
The Journal of chemical physics 128(22):227101, 2008 Jun 14 - Who cited this? | PubMed ID: 18554067 | Fulltext
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Atomic constraints between the voltage sensor and the pore domain in a voltage-gated K+ channel of known structure.
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Lewis A, Jogini V, Blachowicz L, Lainé M, and Roux B
The Journal of general physiology 131(6):549, 2008 Jun - Who cited this? | PubMed ID: 18504314 | Fulltext
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Parametrization, molecular dynamics simulation, and calculation of electron spin resonance spectra of a nitroxide spin label on a polyalanine alpha-helix.
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Sezer D, Freed JH, and Roux B
The journal of physical chemistry. B 112(18):5755, 2008 May 8 - Who cited this? | PubMed ID: 18412413 | Fulltext
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Simulating electron spin resonance spectra of nitroxide spin labels from molecular dynamics and stochastic trajectories.
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Sezer D, Freed JH, and Roux B
The Journal of chemical physics 128(16):165106, 2008 Apr 28 - Who cited this? | PubMed ID: 18447510 | Fulltext
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Three-dimensional architecture of membrane-embedded MscS in the closed conformation.
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Vásquez V, Sotomayor M, Cortes DM, Roux B, Schulten K, and Perozo E
Journal of molecular biology 378(1):55-70, 2008 Apr 18 - Who cited this? | PubMed ID: 18343404 | Fulltext
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Control of ion selectivity in LeuT: two Na+ binding sites with two different mechanisms.
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Noskov SY and Roux B
Journal of molecular biology 377(3):804-18, 2008 Mar 28 - Who cited this? | PubMed ID: 18280500 | Fulltext
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Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations.
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Deng Y and Roux B
The Journal of chemical physics 128(11):115103, 2008 Mar 21 - Who cited this? | PubMed ID: 18361618 | Fulltext
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Understanding the dielectric properties of liquid amides from a polarizable force field.
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Harder E, Anisimov VM, Whitfield T, MacKerell AD, and Roux B
The journal of physical chemistry. B 112(11):3509-21, 2008 Mar 20 - Who cited this? | PubMed ID: 18302362 | Fulltext
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Finding transition pathways using the string method with swarms of trajectories.
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Pan AC, Sezer D, and Roux B
The journal of physical chemistry. B 112(11):3432-40, 2008 Mar 20 - Who cited this? | PubMed ID: 18290641 | Fulltext
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Src kinase conformational activation: thermodynamics, pathways, and mechanisms.
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Yang S and Roux B
PLoS computational biology 4(3), 2008 Mar - Who cited this? | PubMed ID: 18369437 | Fulltext
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Hybrid MM/SVM structural sensors for stochastic sequential data.
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Roux B and Winters-Hilt S
BMC bioinformatics 9 Suppl 9:S12, 2008 - Who cited this? | PubMed ID: 18793457 | Fulltext
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Correction to "solvation and polarization of the N-methyl amine molecule in aqueous solution: a combined study of quantum mechanics and integral equation theory in three dimensions" by qishi du and dongqing wei.
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Du Q, Beglov D, Wei D, and Roux B
The journal of physical chemistry. B 111(48):13658, 2007 Dec 6 - Who cited this? | PubMed ID: 17918993 | Fulltext
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Molecular driving forces determining potassium channel slow inactivation.
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Cordero-Morales JF, Jogini V, Lewis A, Vásquez V, Cortes DM, Roux B, and Perozo E
Nature structural & molecular biology 14(11):1062-9, 2007 Nov - Who cited this? | PubMed ID: 17922012 | Fulltext
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Dynamics of the Kv1.2 voltage-gated K+ channel in a membrane environment.
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Jogini V and Roux B
Biophysical journal 93(9):3070-82, 2007 Nov 1 - Who cited this? | PubMed ID: 17704179 | Fulltext
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Closing in on the resting state of the Shaker K(+) channel.
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Pathak MM, Yarov-Yarovoy V, Agarwal G, Roux B, Barth P, Kohout S, Tombola F, and Isacoff EY
Neuron 56(1):124, 2007 Oct 4 - Who cited this? | PubMed ID: 17920020 | Fulltext
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A proton-controlled check valve for sodium ion transport.
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Roux B
Nature chemical biology 3(10):609-10, 2007 Oct - Who cited this? | PubMed ID: 17876316 | Fulltext
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The free energy landscapes governing conformational changes in a glutamate receptor ligand-binding domain.
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Lau AY and Roux B
Structure (London, England : 1993) 15(10):1203-14, 2007 Oct - Who cited this? | PubMed ID: 17937910 | Fulltext
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On the importance of a funneled energy landscape for the assembly and regulation of multidomain Src tyrosine kinases.
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Faraldo-Gómez JD and Roux B
Proceedings of the National Academy of Sciences of the United States of America 104(34):13643-8, 2007 Aug 21 - Who cited this? | PubMed ID: 17699616 | Fulltext
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Lonely arginine seeks friendly environment.
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Roux B
The Journal of general physiology 130(2):233-6, 2007 Aug - Who cited this? | PubMed ID: 17635960 | Fulltext
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Characterization of conformational equilibria through Hamiltonian and temperature replica-exchange simulations: assessing entropic and environmental effects.
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Faraldo-Gómez JD and Roux B
Journal of computational chemistry 28(10):1634-47, 2007 Jul 30 - Who cited this? | PubMed ID: 17342721 | Fulltext
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Direct rosiglitazone-induced modifications in insulin secretion, action and clearance: a single-dose hyperglycaemic clamp study.
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Farret A, Chevassus H, Roux B, Petit P, and Galtier F
Diabetologia 50(7):1384-7, 2007 Jul - Who cited this? | PubMed ID: 17486315 | Fulltext
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Anatomy of a structural pathway for activation of the catalytic domain of Src kinase Hck.
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Banavali NK and Roux B
Proteins 67(4):1096-112, 2007 Jun 1 - Who cited this? | PubMed ID: 17380483 | Fulltext
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Two atomic constraints unambiguously position the S4 segment relative to S1 and S2 segments in the closed state of Shaker K channel.
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Campos FV, Chanda B, Roux B, and Bezanilla F
Proceedings of the National Academy of Sciences of the United States of America 104(19):7904-9, 2007 May 8 - Who cited this? | PubMed ID: 17470814 | Fulltext
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Impact on farnesyltransferase inhibition of 4-chlorophenyl moiety replacement in the Zarnestra series.
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Angibaud P, Mevellec L, Meyer C, Bourdrez X, Lezouret P, Pilatte I, Poncelet V, Roux B, Merillon S, End DW, Van Dun J, Wouters W, and Venet M
European journal of medicinal chemistry 42(5):702-14, 2007 May - Who cited this? | PubMed ID: 17316920 | Fulltext
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Polarizable empirical force field for aromatic compounds based on the classical drude oscillator.
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Lopes PE, Lamoureux G, Roux B, and Mackerell AD
The journal of physical chemistry. B 111(11):2873-85, 2007 Mar 22 - Who cited this? | PubMed ID: 17388420 | Fulltext
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