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Force Field Refinements Towards Super-Accuracy Molecular Dynamics Simulation

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Protein folding & drug docking


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Self-assembly in Living Cells

Epigenetics is the study on how cells with identical genomic DNA differentiate into various cell types (e.g., brain, heart, cancer etc.). Recently, epigenetics has been expanding from the conventional information-centric view (e.g., the human genome project) to the structure-centric view (e.g., the 4D nucleome project). This updated view indicates that the self-assembled structure of the gene-carrying chromosomes and the nuclear envelop provide a way to regulate gene activities. We aim to answer the unresolved question in epigenetics: What are the physical driving forces between epigenetic building blocks (nucleosome and lamin complexes for chromosome and nuclear envelop, respectively)? How do those forces control the self-assembled structure of chromosomes inside a nucleus? To answer those questions, we will develop a physics-based model of chromosome that describes the forces between nucleosomes in a physically correct way. Then, we will develop a physical model of nuclear envelop that correctly describe the interaction between lamin and nucleosome complexes. Finally, we will build the standard model of a whole nucleus that has never been built yet.

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DNA nanotechnology

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Self-assembly in Suprachemistry

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