Search Results - "Roux, Benot"

Molecular mechanism for differential recognition of membrane phosphatidylserine by the immune regulatory receptor Tim4 by Tietjen, Gregory T, Gong, Zhiliang, Chen, Chiu-Hao, Vargas, Ernesto, Crooks, James E, Cao, Kathleen D, Heffern, Charles T R, Henderson, J Michael, Meron, Mati, Lin, Binhua, Roux, Benot, Schlossman, Mark L, Steck, Theodore L, Lee, Ka Yee C, Adams, Erin J

“…Recognition of phosphatidylserine (PS) lipids exposed on the extracellular leaflet of plasma membranes is implicated in both apoptotic cell removal and immune…”
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Theoretical and computational models of ion channels by Roux, Benoı̂t

“…Computational studies can make meaningful contributions to our understanding of biological ion channels. A wide variety of methods, at different levels of…”
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Computation of binding free energy with molecular dynamics and grand canonical Monte Carlo simulations by Deng, Yuqing, Roux, Benoît

“…The binding of a ligand to a receptor is often associated with the displacement of a number of bound water molecules. When the binding site is exposed to the…”
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On the origin of the electrostatic potential difference at a liquid-vacuum interface by Harder, Edward, Roux, Benoît

“…The microscopic origin of the interface potential calculated from computer simulations is elucidated by considering a simple model of molecules near an…”
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Building Markov state models along pathways to determine free energies and rates of transitions by Pan, Albert C, Roux, Benoît

“…An efficient method is proposed for building Markov models with discrete states able to accurately describe the slow relaxation of a complex system with two…”
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Simulated x-ray scattering of protein solutions using explicit-solvent models by Park, Sanghyun, Bardhan, Jaydeep P, Roux, Benoît, Makowski, Lee

“…X-ray solution scattering shows new promise for the study of protein structures, complementing crystallography and nuclear magnetic resonance. In order to…”
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Ions and Counterions in a Biological Channel: A Molecular Dynamics Simulation of OmpF Porin from Escherichia coli in an Explicit Membrane with 1 M KCl Aqueous Salt Solution by Im, Wonpil, Roux, Benoı̂t

“…A 5 ns all-atom molecular dynamics trajectory of Escherichia coli OmpF porin embedded in an explicit dimyristoyl-phosphatidylcholine (DMPC) bilayer bathed by a…”
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Simulating electron spin resonance spectra of nitroxide spin labels from molecular dynamics and stochastic trajectories by Sezer, Deniz, Freed, Jack H, Roux, Benoît

“…Simulating electron spin resonance spectra of nitroxide spin labels from motional models is necessary for the quantitative analysis of experimental spectra. We…”
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Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory by Roux, Benoît, Yu, Haibo

“…Quasichemical theory (QCT) provides a framework that can be used to partition the influence of the solvent surrounding an ion into near and distant…”
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A proton-controlled check valve for sodium ion transport by Roux, Benoît

“…Transmembrane electrochemical ion gradients are the thermodynamic forces exploited by living cells to drive specific substances across the membrane. A new…”
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Computing conformational free energy by deactivated morphing by Park, Sanghyun, Lau, Albert Y, Roux, Benoît

“…Despite the significant advances in free-energy computations for biomolecules, there exists no general method to evaluate the free-energy difference between…”
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