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  1. featuredock featuredock Public

    FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer

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    Tutorials for non-Markovian dynamic models (qMSM and IGME) to study protein dynamics.

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    TS-DAR identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent space.

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    Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)

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    GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collective variables of the self-assembly processes.

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  6. IGME IGME Public

    Integrative Generalized Master Equation (IGME): A Theory to Study Long-timescale Biomolecular Dynamics via the Integrals of Memory Kernels

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