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Working from home
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Working from home
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Achievement: Pair ExtraordinaireAchievement: Starstruck

Achievements

Achievement: Pair ExtraordinaireAchievement: Starstruck

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@comocheng @molmd @esm696

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rashatwi/README.md

Hi there 👋🏻

I'm a Research Scientist in the Medicinal Chemistry department at Biogen. My expertise is in computational chemistry and cheminformatics, focusing on quantum-chemical calculations, molecular dynamics simulations, high-throughput computational screening, and machine learning. While I'm currently working on drug discovery, my previous and current research interests also include the design of new materials for energy storage and conversion applications.

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  1. molmd/mispr Public

    A software for automating materials science computations

    Python 30 6

  2. molmd/mdproptools Public

    A Python package for LAMMPS analysis tools

    Python 11 2

  3. molecularinformatics/roshambo Public

    Jupyter Notebook 74 12

  4. mispr-dataset Public

    Materials property datasets using high-throughput DFT simulations

    3 1

  5. nmr-dataset Public

    NMR dataset using DFT calculations with a mixed explicit/implicit solvation model

    1

  6. combat Public

    The ComBat Database: A database of quantum-chemical and molecular dynamics properties for Li-S electrolytes.

    HTML 8