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Optimizing Hydroxychloroquine Dosing for Patients With COVID‐19: An Integrative Modeling Approach for Effective Drug Repurposing

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Rigorous Free Energy Simulations in Virtual Screening

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DREAM-in-CDM Approach and Identification of a New Generation of Anti-inflammatory Drugs Targeting mPGES-1

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Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10

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Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

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Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

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Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition

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