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    Comprehensive, Open-Source, and Automated Workflow for Multisite λ‑Dynamics in Lead Optimization by Renling Hu (17888900)

    Published 2024
    “…To address this challenge, we developed a comprehensive, open-source, and automated workflow for MSLD calculations based on the BLaDE dynamics engine. This workflow incorporates the Ligand Internal and Cartesian coordinate reconstruction-based alignment algorithm (LIC-align) and an optimized maximum common substructure (MCS) search algorithm to accurately generate MSLD multiple topologies with ideal perturbation patterns. …”
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