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The Journal of Physical Chemistry. B|February 12, 2010
Ion selectivity of alpha-hemolysin with beta-cyclodextrin adapter. II. Multi-ion effects studied with grand canonical Monte Carlo/Brownian dynamics simulationsBernhard Egwolf, Yun Luo, D Eric Walters, et al.The Journal of Physical Chemistry. A|July 4, 2018
Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2Francesco Villa, Alexander D MacKerell, Benoît Roux, et al.Biochimica Et Biophysica Acta|October 18, 2011
Constant electric field simulations of the membrane potential illustrated with simple systemsJames Gumbart, Fatemeh Khalili-Araghi, Marcos Sotomayor, et al.The Journal of Physical Chemistry. B|January 25, 2021
Molecular Dynamics Simulations Based on Polarizable Models Show that Ion Permeation Interconverts between Different Mechanisms as a Function of Membrane ThicknessPeiran Chen, Igor Vorobyov, Benoît Roux, et al.Biophysical Journal|February 21, 2012
Molecular dynamics investigation of the ω-current in the Kv1.2 voltage sensor domainsFatemeh Khalili-Araghi, Emad Tajkhorshid, Benoît Roux, et al.Nature Structural & Molecular Biology|September 13, 2011
Protonation of key acidic residues is critical for the K⁺-selectivity of the Na/K pumpHaibo Yu, Ian M Ratheal, Pablo Artigas, et al.The Journal of Physical Chemistry. B|January 1, 2010
Ion selectivity of alpha-hemolysin with a beta-cyclodextrin adapter. I. Single ion potential of mean force and diffusion coefficientYun Luo, Bernhard Egwolf, D Eric Walters, et al.Proceedings of the National Academy of Sciences of the United States of America|May 2, 2007
Two atomic constraints unambiguously position the S4 segment relative to S1 and S2 segments in the closed state of Shaker K channelFabiana V Campos, Baron Chanda, Benoît Roux, et al.Proceedings of the National Academy of Sciences of the United States of America|January 16, 2013
Explaining why Gleevec is a specific and potent inhibitor of Abl kinaseYen-Lin Lin, Yilin Meng, Wei Jiang, et al.Journal of the American Chemical Society|October 11, 2013
A structural study of ion permeation in OmpF porin from anomalous X-ray diffraction and molecular dynamics simulationsBalasundaresan Dhakshnamoorthy, Brigitte K Ziervogel, Lydia Blachowicz, et al.Pageof 59