An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications von Lemkul, Justin A, Huang, Jing, Roux, Benoît, MacKerell, Alexander D

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Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields von Bedrov, Dmitry, Piquemal, Jean-Philip, Borodin, Oleg, MacKerell, Alexander D, Roux, Benoît, Schröder, Christian

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CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations von Kim, Seonghoon, Oshima, Hiraku, Zhang, Han, Kern, Nathan R, Re, Suyong, Lee, Jumin, Roux, Benoît, Sugita, Yuji, Jiang, Wei, Im, Wonpil

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Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator von Lopes, Pedro E. M, Huang, Jing, Shim, Jihyun, Luo, Yun, Li, Hui, Roux, Benoît, MacKerell, Alexander D

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Molecular Dynamics of Ion Conduction through the Selectivity Filter of the NaVAb Sodium Channel von Callahan, Karen M, Roux, Benoît

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Shifts in the selectivity filter dynamics cause modal gating in K+ channels von Jekhmane, Shehrazade, Medeiros-Silva, João, Li, Jing, Kümmerer, Felix, Müller-Hermes, Christoph, Baldus, Marc, Roux, Benoît, Weingarth, Markus

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Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field von Li, Hui, Ngo, Van, Da Silva, Mauricio Chagas, Salahub, Dennis R, Callahan, Karen, Roux, Benoît, Noskov, Sergei Yu

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Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model von Huang, Jing, Lopes, Pedro E. M, Roux, Benoît, MacKerell, Alexander D

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Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations von Fu, Haohao, Chen, Haochuan, Blazhynska, Marharyta, Goulard Coderc de Lacam, Emma, Szczepaniak, Florence, Pavlova, Anna, Shao, Xueguang, Gumbart, James C., Dehez, François, Roux, Benoît, Cai, Wensheng, Chipot, Christophe

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Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel von Ngo, Van, Li, Hui, MacKerell, Alexander D, Allen, Toby W, Roux, Benoît, Noskov, Sergei

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Metal-responsive regulation of enzyme catalysis using genetically encoded chemical switches von Zubi, Yasmine S., Seki, Kosuke, Li, Ying, Hunt, Andrew C., Liu, Bingqing, Roux, Benoît, Jewett, Michael C., Lewis, Jared C.

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Crystal structure of an archaeal CorB magnesium transporter von Chen, Yu Seby, Kozlov, Guennadi, Moeller, Brandon E., Rohaim, Ahmed, Fakih, Rayan, Roux, Benoît, Burke, John E., Gehring, Kalle

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High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD von Jiang, Wei, Hardy, David J, Phillips, James C, MacKerell, Alexander D, Schulten, Klaus, Roux, Benoît

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CHARMM‐GUI 10 years for biomolecular modeling and simulation von Jo, Sunhwan, Cheng, Xi, Lee, Jumin, Kim, Seonghoon, Park, Sang‐Jun, Patel, Dhilon S., Beaven, Andrew H., Lee, Kyu Il, Rui, Huan, Park, Soohyung, Lee, Hui Sun, Roux, Benoît, MacKerell, Alexander D., Klauda, Jeffrey B., Qi, Yifei, Im, Wonpil

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Classical molecular dynamics von Brooks, Charles L., Case, David A., Plimpton, Steve, Roux, Benoît, van der Spoel, David, Tajkhorshid, Emad

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Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model von Shivakumar, Devleena, Deng, Yuqing, Roux, Benoît

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Transition rate theory, spectral analysis, and reactive paths von Roux, Benoît

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Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field von Yu, Haibo, Whitfield, Troy W, Harder, Edward, Lamoureux, Guillaume, Vorobyov, Igor, Anisimov, Victor M, MacKerell, Alexander D, Roux, Benoît

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Machine Learning Force Field Parameters from Ab Initio Data von Li, Ying, Li, Hui, Pickard, Frank C, Narayanan, Badri, Sen, Fatih G, Chan, Maria K. Y, Sankaranarayanan, Subramanian K. R. S, Brooks, Bernard R, Roux, Benoît

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Graph–Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions von Han, Kyungreem, Venable, Richard M, Bryant, Anne-Marie, Legacy, Christopher J, Shen, Rong, Li, Hui, Roux, Benoît, Gericke, Arne, Pastor, Richard W

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