Search Results - Haochuan Chen

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  1. 1
    Enhancing sampling with free-energy calculations

    Enhancing sampling with free-energy calculations by Haochuan Chen, Christophe Chipot

    Published 2022
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  2. 2
    Chasing collective variables using temporal data-driven strategies

    Chasing collective variables using temporal data-driven strategies by Haochuan Chen, Christophe Chipot

    Published 2023
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  3. 3
    BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations

    BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations by Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot

    Published 2018
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  4. 4
    Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape

    Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape by Haohao Fu, Haochuan Chen, Xin’ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot

    Published 2020
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  5. 5
    A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls

    A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls by Haochuan Chen, Dylan S. Ogden, Shashank Pant, Wensheng Cai, Emad Tajkhorshid, Mahmoud Moradi, Benoı̂t Roux, Christophe Chipot

    Published 2022
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  6. 6
    Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD

    Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD by Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid

    Published 2020
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  7. 7
    Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations

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

    Published 2022
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  8. 8
    Promoting transparency and reproducibility in enhanced molecular simulations

    Promoting transparency and reproducibility in enhanced molecular simulations by Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth A. Tribello, Pavel Banáš, Alessandro Barducci, Mattia Bernetti, Peter G. Bolhuis, Sandro Bottaro, Davide Branduardi, Riccardo Capelli, Paolo Carloni, Michele Ceriotti, Andrea Cesari, Haochuan Chen, Wei Chen, Francesco Colizzi, Sandip De, Marco De La Pierre, Davide Donadio, Viktor Drobot, Bernd Ensing, Andrew L. Ferguson, Marta Filizola, James S. Fraser, Haohao Fu, Piero Gasparotto, Francesco Luigi Gervasio, Federico Giberti, Alejandro Gil-Ley, Toni Giorgino, Gabriella T. Heller, Glen M. Hocky, Marcella Iannuzzi, Michele Invernizzi, Kim E. Jelfs, Alexander Jussupow, Evgeny Kirilin, Alessandro Laio, Vittorio Limongelli, Kresten Lindorff‐Larsen, Thomas Löhr, Fabrizio Marinelli, Layla Martin‐Samos, Matteo Masetti, Ralf Meyer, Angelos Michaelides, Carla Molteni, Tetsuya Morishita, Marco Nava, Cristina Paissoni, Elena Papaleo, Michele Parrinello, Jim Pfaendtner, Pablo M. Piaggi, GiovanniMaria Piccini, Adriana Pietropaolo, Fabio Pietrucci, Silvio Pipolo, Davide Provasi, David Quigley, Paolo Raiteri, Stefano Raniolo, Jakub Rydzewski, Matteo Salvalaglio, Gabriele C. Sosso, Vojtěch Spiwok, Jiřı́ Šponer, David W. Swenson, Pratyush Tiwary, Ómar Valsson, Michele Vendruscolo, Gregory A. Voth, Andrew Dickson White, The Plumed Consortium

    Published 2019
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