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Elucidating the Phosphate Binding Mode of Phosphate-Binding Protein: The Critical Effect of Buffer Solution
Rui R. Qi
,
Zhifeng F Jing
,
Chengwen Liu
,
Jean-Philip Piquemal
,
Kevin Dalby
,
et al.
Journal articles
hal-02126853v1
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An Optimized Charge Penetration Model for Use with the AMOEBA Force Field
Joshua A. Rackers
,
Qiantao Wang
,
Chengwen Liu
,
Jean-Philip Piquemal
,
Pengyu Ren
,
et al.
Journal articles
hal-01405847v1
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Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface
Dina El Ahdab
,
Louis Lagardère
,
Theo Jaffrelot Inizan
,
Frédéric Célerse
,
Chengwen Liu
,
et al.
Journal articles
hal-03220156v1
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Capturing Many-Body Interactions with Classical Dipole Induction Models
Chengwen Liu
,
Rui R. Qi
,
Qiantao Qi
,
J.-P. Piquemal
,
Pengyu Ren
Journal articles
hal-02126842v1
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Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential
Chengwen Liu
,
Jean-Philip Piquemal
,
Pengyu Ren
Journal articles
hal-02410854v1
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Polarizable force fields for biomolecular simulations: Recent advances and applications
Zhifeng F Jing
,
Chengwen Liu
,
Sara y Cheng
,
Rui Qi
,
Brandon D Walker
,
et al.
Journal articles
hal-01821899v1
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High-Resolution Mining of SARS-CoV-2 Main Protease Conformational Space: Supercomputer-Driven Unsupervised Adaptive Sampling
Théo Jaffrelot Inizan
,
Frederic Célerse
,
Olivier Adjoua
,
Dina El Ahdab
,
Luc-Henri Jolly
,
et al.
Journal articles
hal-02943694v1
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AMOEBA+ Classical Potential for Modeling Molecular Interactions
Chengwen Liu
,
Jean-Philip Piquemal
,
Pengyu Ren
Journal articles
hal-02142886v1
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